# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-26T16:38:52+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Journal of Medicinal Chemistry') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1501660","11.2339","0.0002","11.6808","0.0003","16.4783","0.0005","90","","90","","90","","2162.3","0.09","295","","295","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H26 N2 O2 -","- C26 H26 N2 O2 -","- C104 H104 N8 O8 -","4","1","","Trapella, Claudio; Pela, Michela; Del Zoppo, Luisa; Calo, Girolamo; Camarda, Valeria; Ruzza, Chiara; Cavazzini, Alberto; Costa, Valentina; Bertolasi, Valerio; Reinscheid, Rainer K.; Salvadori, Severo; Guerrini, Remo","Synthesis and separation of the enantiomers of the neuropeptide S receptor antagonist (9R/S)-3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide (SHA 68).","Journal of medicinal chemistry","2011","54","8","2738","2744","10.1021/jm200138r","","","0.71073","MoKα","","0.0527","0.0365","","","0.0813","0.0904","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501661","8.6598","0.0004","21.3183","0.001","23.6397","0.001","90","","90","","90","","4364.2","0.3","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C46 H36 Br4 N2 O7 -","- C46 H36 Br4 N2 O7 -","- C184 H144 Br16 N8 O28 -","4","1","","Magedov, Igor V.; Frolova, Liliya; Manpadi, Madhuri; Bhoga, Uma devi; Tang, Hong; Evdokimov, Nikolai M.; George, Olivia; Georgiou, Kathy Hadje; Renner, Steffen; Getlik, Matthäus; Kinnibrugh, Tiffany L.; Fernandes, Manuel A.; Van slambrouck, Severine; Steelant, Wim F. A.; Shuster, Charles B.; Rogelj, Snezna; van Otterlo, Willem A. L.; Kornienko, Alexander","Anticancer properties of an important drug lead podophyllotoxin can be efficiently mimicked by diverse heterocyclic scaffolds accessible via one-step synthesis.","Journal of medicinal chemistry","2011","54","12","4234","4246","10.1021/jm200410r","","","0.71073","MoKα","","0.0767","0.0467","","","0.1127","0.1245","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501662","13.6739","0.0008","17.3161","0.0011","14.9225","0.0009","90","","98.051","0.001","90","","3498.5","0.4","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","15","","","- C18 H18 N4 O4 S -","- C18 H18 N4 O4 S -","- C144 H144 N32 O32 S8 -","8","2","","Hall, Matthew D.; Brimacombe, Kyle R.; Varonka, Matthew S.; Pluchino, Kristen M.; Monda, Julie K.; Li, Jiayang; Walsh, Martin J.; Boxer, Matthew B.; Warren, Timothy H.; Fales, Henry M.; Gottesman, Michael M.","Synthesis and structure-activity evaluation of isatin-β-thiosemicarbazones with improved selective activity toward multidrug-resistant cells expressing P-glycoprotein.","Journal of medicinal chemistry","2011","54","16","5878","5889","10.1021/jm2006047","","","0.71073","MoKα","","0.0802","0.0449","","","0.0955","0.1052","","","","","","1.041","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501663","16.7856","0.0009","5.4114","0.0003","16.1237","0.0008","90","","100.73","0.001","90","","1438.97","0.13","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","6","","","- C16 H14 N4 O S -","- C16 H14 N4 O S -","- C64 H56 N16 O4 S4 -","4","1","","Hall, Matthew D.; Brimacombe, Kyle R.; Varonka, Matthew S.; Pluchino, Kristen M.; Monda, Julie K.; Li, Jiayang; Walsh, Martin J.; Boxer, Matthew B.; Warren, Timothy H.; Fales, Henry M.; Gottesman, Michael M.","Synthesis and structure-activity evaluation of isatin-β-thiosemicarbazones with improved selective activity toward multidrug-resistant cells expressing P-glycoprotein.","Journal of medicinal chemistry","2011","54","16","5878","5889","10.1021/jm2006047","","","0.71073","MoKα","","0.0403","0.0332","","","0.0818","0.0854","","","","","","1.074","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501664","6.5913","0.0008","15.0012","0.0018","20.319","0.003","90","","90","","90","","2009.1","0.5","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C17 H24 Br N O4 Si -","- C17 H24 Br N O4 Si -","- C68 H96 Br4 N4 O16 Si4 -","4","1","","Xin, Qisheng; Fan, Houxing; Guo, Bin; He, Huili; Gao, Suo; Wang, Hui; Huang, Yanqin; Yang, Yushe","Design, synthesis, and structure-activity relationship studies of highly potent novel benzoxazinyl-oxazolidinone antibacterial agents.","Journal of medicinal chemistry","2011","54","21","7493","7502","10.1021/jm200614t","","","0.71073","MoKα","","0.0636","0.0413","","","0.0824","0.0867","","","","","","0.825","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501665","8.1141","0.0006","10.4273","0.0008","22.6565","0.0017","90","","108.576","0.001","90","","1817.1","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H17 Cl2 F N4 O -","- C18 H17 Cl2 F N4 O -","- C72 H68 Cl8 F4 N16 O4 -","4","1","","Yu, Wenquan; Goddard, Cally; Clearfield, Elizabeth; Mills, Courtney; Xiao, Tong; Guo, Haitao; Morrey, John D.; Motter, Neil E.; Zhao, Kang; Block, Timothy M.; Cuconati, Andrea; Xu, Xiaodong","Design, synthesis, and biological evaluation of triazolo-pyrimidine derivatives as novel inhibitors of hepatitis B virus surface antigen (HBsAg) secretion.","Journal of medicinal chemistry","2011","54","16","5660","5670","10.1021/jm200696v","","","0.71073","MoKα","","0.0576","0.0492","","","0.1046","0.1084","","","","","","1.156","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501666","8.1766","0.0004","10.4313","0.0004","23.7612","0.001","90","","90","","90","","2026.65","0.15","150","0.2","150","0.2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C21 H30 F3 N O3 -","- C21 H30 F3 N O3 -","- C84 H120 F12 N4 O12 -","4","1","","Woods, James R.; Mo, Huaping; Bieberich, Andrew A.; Alavanja, Tanja; Colby, David A.","Fluorinated amino-derivatives of the sesquiterpene lactone, parthenolide, as (19)f NMR probes in deuterium-free environments.","Journal of medicinal chemistry","2011","54","22","7934","7941","10.1021/jm201114t","","","1.54184","CU-Kα","","0.041","0.039","","","0.096","0.098","","","","","","1.065","","","","has coordinates","288505","2023-12-22","15:11:59",""
"1501667","9.0566","0.0011","12.7489","0.0016","12.9111","0.0016","110.172","0.003","103.14","0.003","105.713","0.003","1259.3","0.3","223.1","","223","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H21 Cl N4 O6 -","- C24 H21 Cl N4 O6 -","- C48 H42 Cl2 N8 O12 -","2","1","","Bollini, Mariela; Domaoal, Robert A.; Thakur, Vinay V.; Gallardo-Macias, Ricardo; Spasov, Krasimir A.; Anderson, Karen S.; Jorgensen, William L.","Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.","Journal of medicinal chemistry","2011","54","24","8582","8591","10.1021/jm201134m","","","0.71075","MoKα","","","0.0794","","","","0.2198","","","","","","1.028","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502658","11.1695","0.0008","11.2252","0.0008","20.0044","0.0014","90","","90","","90","","2508.1","0.3","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C27 H23 Cl3 N4 O2 -","- C27 H23 Cl3 N4 O2 -","- C108 H92 Cl12 N16 O8 -","4","1","","Yan, Lin; Huo, Pei; Debenham, John S.; Madsen-Duggan, Christina B; Lao, Julie; Chen, Richard Z.; Xiao, Jing Chen; Shen, Chun-Pyn; Stribling, D. Sloan; Shearman, Lauren P.; Strack, Alison M.; Tsou, Nancy; Ball, Richard G.; Wang, Junying; Tong, Xinchun; Bateman, Thomas J.; Reddy, Vijay B. G.; Fong, Tung M.; Hale, Jeffrey J.","Discovery of N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (MK-5596) as a novel cannabinoid-1 receptor (CB1R) inverse agonist for the treatment of obesity.","Journal of medicinal chemistry","2010","53","10","4028","4037","10.1021/jm100023j","","","0.71073","MoKα","","","0.043","","","0.09","0.096","","","","","","1.174","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502659","8.187","0.004","10.274","0.005","11.169","0.005","116.031","0.011","92.445","0.01","108.955","0.01","779.2","0.7","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","N,5-Dimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin-2-amine","","- C17 H18 N4 O2 S -","- C17 H18 N4 O2 S -","- C34 H36 N8 O4 S2 -","2","1","","Ivachtchenko, Alexandre V.; Dmitriev, Dmitri E.; Golovina, Elena S.; Kadieva, Madina G.; Koryakova, Angela G.; Kysil, Volodymyr M.; Mitkin, Oleg D.; Okun, Ilya M.; Tkachenko, Sergey E.; Vorobiev, Anton A.","(3-Phenylsulfonylcycloalkano[e and d]pyrazolo[1,5-a]pyrimidin-2-yl)amines: potent and selective antagonists of the serotonin 5-HT6 receptor.","Journal of medicinal chemistry","2010","53","14","5186","5196","10.1021/jm100350r","","","0.71073","MoKα","","0.1205","0.049","","","0.0821","0.0915","","","","","","1","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502660","8.7051","0.0005","16.7415","0.001","11.6695","0.0006","90","","98.996","0.005","90","","1679.75","0.17","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N,N,5-Trimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin-amine","","- C18 H20 N4 O2 S -","- C18 H20 N4 O2 S -","- C72 H80 N16 O8 S4 -","4","1","","Ivachtchenko, Alexandre V.; Dmitriev, Dmitri E.; Golovina, Elena S.; Kadieva, Madina G.; Koryakova, Angela G.; Kysil, Volodymyr M.; Mitkin, Oleg D.; Okun, Ilya M.; Tkachenko, Sergey E.; Vorobiev, Anton A.","(3-Phenylsulfonylcycloalkano[e and d]pyrazolo[1,5-a]pyrimidin-2-yl)amines: potent and selective antagonists of the serotonin 5-HT6 receptor.","Journal of medicinal chemistry","2010","53","14","5186","5196","10.1021/jm100350r","","","1.54178","CuKα","","0.0576","0.0456","","","0.1216","0.1293","","","","","","1.048","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502661","13.8735","0.0016","14.2569","0.0016","15.0005","0.0017","106.463","0.002","99.654","0.002","113.031","0.002","2484.7","0.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C48 H50 N16 Ni O11 -","- C48 H42 N16 Ni O11 -","- C96 H84 N32 Ni2 O22 -","2","1","","Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.","In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.","Journal of medicinal chemistry","2010","53","19","6964","6972","10.1021/jm100581z","","","0.71073","MoKα","","0.0594","0.0497","","","0.1467","0.1529","","","","","","0.962","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502662","8.738","0.002","12.35","0.003","16.754","0.004","73.779","0.006","75.733","0.005","69.31","0.004","1601.9","0.7","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H28 N14 Ni O4 -","- C32 H28 N14 Ni O4 -","- C64 H56 N28 Ni2 O8 -","2","1","","Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.","In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.","Journal of medicinal chemistry","2010","53","19","6964","6972","10.1021/jm100581z","","","0.71073","MoKα","","0.1599","0.0587","","","0.0946","0.1187","","","","","","0.707","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502663","13.226","0.003","15.714","0.003","16.609","0.003","90","","90.107","0.004","90","","3451.9","1.2","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H28 N14 Ni O4 -","- C36 H28 N14 Ni O4 -","- C144 H112 N56 Ni4 O16 -","4","0.5","","Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.","In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.","Journal of medicinal chemistry","2010","53","19","6964","6972","10.1021/jm100581z","","","0.71073","MoKα","","0.0877","0.0435","","","0.0911","0.1","","","","","","0.877","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502664","8.0364","0.0013","10.4906","0.0017","21.799","0.004","76.573","0.003","86.307","0.003","88.816","0.003","1783.8","0.5","223","2","223","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H52 Gd N5 O10 S -","- C25 H52 Gd N5 O10 S -","- C50 H104 Gd2 N10 O20 S2 -","2","1","","Raghunand, Natarajan; Guntle, Gerald P.; Gokhale, Vijay; Nichol, Gary S.; Mash, Eugene A.; Jagadish, Bhumasamudram","Design, synthesis, and evaluation of 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid derived, redox-sensitive contrast agents for magnetic resonance imaging.","Journal of medicinal chemistry","2010","53","18","6747","6757","10.1021/jm100592u","","","0.71073","MoKα","","0.0331","0.0275","","","0.0672","0.069","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502665","7.336","0.002","8.228","0.002","10.622","0.003","83.82","0.02","103.76","0.02","103.21","0.02","605.3","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C16 H38 Cl2 N6 O2 Pt -","- C16 H34 Cl2 N6 O2 Pt -","- C16 H34 Cl2 N6 O2 Pt -","1","0.5","","Marzano, Cristina; Mazzega Sbovata, Silvia; Gandin, Valentina; Colavito, Davide; Del Giudice, Elda; Michelin, Rino A.; Venzo, Alfonso; Seraglia, Roberta; Benetollo, Franco; Schiavon, Mariano; Bertani, Roberta","A new class of antitumor trans-amine-amidine-Pt(II) cationic complexes: influence of chemical structure and solvent on in vitro and in vivo tumor cell proliferation.","Journal of medicinal chemistry","2010","53","16","6210","6227","10.1021/jm1006534","","","0.71073","MoKα","","0.0303","0.0303","","","0.0777","0.0777","","","","","","1.119","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502666","24.701","0.003","6.5249","0.0009","18.081","0.004","90","","131.621","0.002","90","","2178.5","0.6","173","2","173","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C19 H28 B10 O -","- C19 H28 B10 O -","- C76 H112 B40 O4 -","4","1","","Beer, Michael L.; Lemon, Jennifer; Valliant, John F.","Preparation and evaluation of carborane analogues of tamoxifen.","Journal of medicinal chemistry","2010","53","22","8012","8020","10.1021/jm100758j","","","0.71073","MoKα","","0.0458","0.0389","","","0.1004","0.1047","","","","","","1.085","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1502667","17.7571","0.0009","6.5335","0.0004","18.0351","0.0012","90","","95.656","0.003","90","","2082.2","0.2","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H26 B10 O -","- C18 H26 B10 O -","- C72 H104 B40 O4 -","4","1","","Beer, Michael L.; Lemon, Jennifer; Valliant, John F.","Preparation and evaluation of carborane analogues of tamoxifen.","Journal of medicinal chemistry","2010","53","22","8012","8020","10.1021/jm100758j","","","1.54178","CuKα","","0.0563","0.0406","","","0.1033","0.1138","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502668","15.046","0.002","9.845","0.0013","16.267","0.002","90","","98.773","0.002","90","","2381.4","0.5","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H10 N3 -","- C16 H10 N3 -","- C128 H80 N24 -","8","2","","Tan, Caiping; Lai, Sensen; Wu, Shouhai; Hu, Sheng; Zhou, Lingjun; Chen, Yu; Wang, Minxu; Zhu, Yiping; Lian, Wu; Peng, Wenlie; Ji, Liangnian; Xu, Anlong","Nuclear permeable ruthenium(II) β-carboline complexes induce autophagy to antagonize mitochondrial-mediated apoptosis.","Journal of medicinal chemistry","2010","53","21","7613","7624","10.1021/jm1009296","","","0.71073","MoKα","","0.0682","0.0459","","","0.1179","0.1331","","","","","","1.048","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502669","14.756","0.0014","18.5156","0.0017","15.3421","0.0014","90","","113.283","0.002","90","","3850.4","0.6","173","2","173","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C37 H33 F12 N7 O2 P2 Ru -","- C38 H33 F12 N7 O2 P2 Ru -","- C152 H132 F48 N28 O8 P8 Ru4 -","4","1","","Tan, Caiping; Lai, Sensen; Wu, Shouhai; Hu, Sheng; Zhou, Lingjun; Chen, Yu; Wang, Minxu; Zhu, Yiping; Lian, Wu; Peng, Wenlie; Ji, Liangnian; Xu, Anlong","Nuclear permeable ruthenium(II) β-carboline complexes induce autophagy to antagonize mitochondrial-mediated apoptosis.","Journal of medicinal chemistry","2010","53","21","7613","7624","10.1021/jm1009296","","","0.71073","MoKα","","0.0639","0.0451","","","0.111","0.1225","","","","","","1.054","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502670","5.1805","0.0001","17.2642","0.0004","28.104","0.0006","90","","92.234","0.001","90","","2511.63","0.09","170","","170","","","","","","","","Synthesized by the authors. See text","4","P 1 21 1","P 2yb","4","","","","- C26.5 H33 N O6.5 -","- C26.5 H33 N O6.5 -","- C106 H132 N4 O26 -","4","2","","Auzzas, Luciana; Larsson, Andreas; Matera, Riccardo; Baraldi, Annamaria; Deschênes-Simard, Benoît; Giannini, Giuseppe; Cabri, Walter; Battistuzzi, Gianfranco; Gallo, Grazia; Ciacci, Andrea; Vesci, Loredana; Pisano, Claudio; Hanessian, Stephen","Non-natural macrocyclic inhibitors of histone deacetylases: design, synthesis, and activity.","Journal of medicinal chemistry","2010","53","23","8387","8399","10.1021/jm101092u","","","1.54178","CuKα","","0.0512","0.0367","","","0.0812","0.086","","","","","","0.917","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502671","17.16","0.003","8.241","0.0016","28.64","0.006","90","","105.34","0.03","90","","3905.8","1.4","170","2","170","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C22 H21 N3 O4 -","- C22 H21 N3 O4 -","- C176 H168 N24 O32 -","8","1","","Zhu, Mingyan; Kim, Myung Hee; Lee, Sanghee; Bae, Su Jung; Kim, Seong Hwan; Park, Seung Bum","Discovery of novel benzopyranyl tetracycles that act as inhibitors of osteoclastogenesis induced by receptor activator of NF-κB ligand.","Journal of medicinal chemistry","2010","53","24","8760","8764","10.1021/jm1011269","","","0.71073","MoKα","","0.1122","0.059","","","0.1426","0.1672","","","","","","1.038","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502672","7.2672","0.0002","11.8653","0.0003","33.6544","0.0009","90","","90","","90","","2901.94","0.13","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C33 H52 O3 -","- C33 H52 O3 -","- C132 H208 O12 -","4","1","","Genet, Cédric; Strehle, Axelle; Schmidt, Céline; Boudjelal, Geoffrey; Lobstein, Annelise; Schoonjans, Kristina; Souchet, Michel; Auwerx, Johan; Saladin, Régis; Wagner, Alain","Structure-activity relationship study of betulinic acid, a novel and selective TGR5 agonist, and its synthetic derivatives: potential impact in diabetes.","Journal of medicinal chemistry","2010","53","1","178","190","10.1021/jm900872z","","","0.71073","MoKα","","0.0698","0.0469","","","0.1286","0.1463","","","","","","1.095","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502673","13.2127","0.0004","14.571","0.0005","37.9181","0.0012","90","","94.572","0.001","90","","7276.8","0.4","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C19 H27 N4 O2.5 -","- C19 H27 N4 O2.5 -","- C304 H432 N64 O40 -","16","2","","Vernekar, Sanjeev Kumar V.; Hallaq, Hasan Y.; Clarkson, Guy; Thompson, Andrew J.; Silvestri, Linda; Lummis, Sarah C. R.; Lochner, Martin","Toward biophysical probes for the 5-HT3 receptor: structure-activity relationship study of granisetron derivatives.","Journal of medicinal chemistry","2010","53","5","2324","2328","10.1021/jm901827x","","","0.71073","MoKα","","0.1025","0.075","","","0.1374","0.1529","","","","","","1.058","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502674","7.3381","0.0002","10.1087","0.0003","13.655","0.0003","74.375","0.002","75.612","0.002","70.157","0.001","903.66","0.04","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H28 N4 O3 -","- C19 H28 N4 O3 -","- C38 H56 N8 O6 -","2","1","","Vernekar, Sanjeev Kumar V.; Hallaq, Hasan Y.; Clarkson, Guy; Thompson, Andrew J.; Silvestri, Linda; Lummis, Sarah C. R.; Lochner, Martin","Toward biophysical probes for the 5-HT3 receptor: structure-activity relationship study of granisetron derivatives.","Journal of medicinal chemistry","2010","53","5","2324","2328","10.1021/jm901827x","","","0.71073","MoKα","","0.0551","0.0465","","","0.1058","0.1123","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503454","6.2608","0.0002","27.9762","0.002","11.5615","0.0004","89.99","0.006","90.002","0.006","89.995","0.006","2025.04","0.17","93","","93","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H22 N2 O4 -","- C25 H22 N2 O4 -","- C100 H88 N8 O16 -","4","2","","Zhang, Hankun; Tückmantel, Werner; Eaton, J. Brek; Yuen, Po-Wai; Yu, Li-Fang; Bajjuri, Krishna Mohan; Fedolak, Allison; Wang, Daguang; Ghavami, Afshin; Caldarone, Barbara; Paterson, Neil E.; Lowe, David A.; Brunner, Daniela; Lukas, Ronald J.; Kozikowski, Alan P.","Chemistry and Behavioral Studies Identify Chiral Cyclopropanes as Selective α4β2-Nicotinic Acetylcholine Receptor Partial Agonists Exhibiting an Antidepressant Profile.","Journal of medicinal chemistry","2012","55","2","717","724","10.1021/jm201157c","","","1.54187","CuKα","","","0.0584","","","","0.1598","","","","","","1.05","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1503455","10.18411","0.00014","14.96067","0.00018","9.13052","0.00013","90","","99.2862","0.0014","90","","1372.9","0.03","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 Br N3 O2 S -","- C12 H16 Br N3 O2 S -","- C48 H64 Br4 N12 O8 S4 -","4","1","","Baud, Matthias G. J.; Leiser, Thomas; Haus, Patricia; Samlal, Sharon; Wong, Ai Ching; Wood, Robert J.; Petrucci, Vanessa; Gunaratnam, Mekala; Hughes, Siobhan M.; Buluwela, Lakjaya; Turlais, Fabrice; Neidle, Stephen; Meyer-Almes, Franz-Josef; White, Andrew J. P.; Fuchter, Matthew J.","Defining the Mechanism of Action and Enzymatic Selectivity of Psammaplin A against Its Epigenetic Targets.","Journal of medicinal chemistry","2012","55","4","1731","1750","10.1021/jm2016182","","","0.71073","MoKα","","0.0401","0.024","","","0.0518","0.0532","","","","","","0.927","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1503662","13.516","0.006","9.108","0.004","22.558","0.009","90","","90","","90","","2777","2","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","aa_py4os2","","","- C14 H13 N O3 S2 -","- C14 H13 N O3 S2 -","- C112 H104 N8 O24 S16 -","8","2","","Agrawal, Arpita; de Oliveira, César Augusto F; Cheng, Yuhui; Jacobsen, Jennifer A.; McCammon, J. Andrew; Cohen, Seth M.","Thioamide hydroxypyrothiones supersede amide hydroxypyrothiones in potency against anthrax lethal factor.","Journal of medicinal chemistry","2009","52","4","1063","1074","10.1021/jm8013212","","","0.71073","MoKα","","0.0467","0.0422","","","0.1054","0.1096","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503663","8.3877","0.0002","8.4043","0.0002","15.1821","0.0004","100.357","0.001","103.537","0.001","101.37","0.001","991","0.04","153","2","153","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H25 N3 O3 -","- C22 H25 N3 O3 -","- C44 H50 N6 O6 -","2","1","","Diaz, Philippe; Phatak, Sharangdhar S.; Xu, Jijun; Astruc-Diaz, Fanny; Cavasotto, Claudio N.; Naguib, Mohamed","6-Methoxy-N-alkyl isatin acylhydrazone derivatives as a novel series of potent selective cannabinoid receptor 2 inverse agonists: design, synthesis, and binding mode prediction.","Journal of medicinal chemistry","2009","52","2","433","444","10.1021/jm801353p","","","0.7107","MoKα","","0.0688","0.0485","","","0.1088","0.1192","","","","","","1.055","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1503664","6.6457","0.0002","10.369","0.0003","11.3174","0.0004","90","","92.645","0.001","90","","779.04","0.04","180","2","180","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C17 H26 N2 O2 -","- C17 H26 N2 O2 -","- C34 H52 N4 O4 -","2","1","","Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.","Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.","Journal of medicinal chemistry","2009","52","11","3591","3595","10.1021/jm900133w","","","0.71073","MoKα","","0.0389","0.0339","","","0.0767","0.08","","","","","","1.063","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1503665","10.2116","0.0002","10.8607","0.0003","13.1256","0.0004","90","","90","","90","","1455.7","0.07","180","2","180","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H24 N2 O2 -","- C14 H24 N2 O2 -","- C56 H96 N8 O8 -","4","1","","Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.","Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.","Journal of medicinal chemistry","2009","52","11","3591","3595","10.1021/jm900133w","","","0.71073","MoKα","","0.0523","0.0402","","","0.082","0.0879","","","","","","1.102","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1503666","11.4279","0.0004","9.9784","0.0003","16.245","0.0006","90","","93.967","0.001","90","","1848.01","0.11","180","2","180","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C11 H20 N2 O2 -","- C11 H20 N2 O2 -","- C66 H120 N12 O12 -","6","3","","Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.","Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.","Journal of medicinal chemistry","2009","52","11","3591","3595","10.1021/jm900133w","","","0.71073","MoKα","","0.0627","0.0457","","","0.0997","0.1081","","","","","","1.02","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1503667","10.834","0.001","11.623","0.001","13.511","0.001","90","0.05","104","0.05","90","0.05","1650.8","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H20 O5 -","- C18 H20 O5 -","- C72 H80 O20 -","4","1","","Messaoudi, Samir; Tréguier, Bret; Hamze, Abdallah; Provot, Olivier; Peyrat, Jean-François; De Losada, Jordi Rodrigo; Liu, Jian-Miao; Bignon, Jérôme; Wdzieczak-Bakala, Joanna; Thoret, Sylviane; Dubois, Joëlle; Brion, Jean-Daniel; Alami, Mouâd","Isocombretastatins a versus combretastatins a: the forgotten isoCA-4 isomer as a highly promising cytotoxic and antitubulin agent.","Journal of medicinal chemistry","2009","52","14","4538","4542","10.1021/jm900321u","","","0.7107","MoKα","","0.0692","0.0443","","","0.1126","0.1267","","","","","","1.021","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1503668","9.7642","0.0014","8.0842","0.0011","11.694","0.0017","90","","98.007","0.002","90","","914.1","0.2","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C21 H24 O6 -","- C21 H24 O6 -","- C42 H48 O12 -","2","1","","Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao","Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.","Journal of medicinal chemistry","2009","52","16","5115","5123","10.1021/jm900342g","","","0.71073","MoKα","","0.0555","0.0475","","","0.1058","0.1099","","","","","","0.957","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1503669","9.8274","0.0008","11.5318","0.0009","17.6885","0.0015","90","","90","","90","","2004.6","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H24 O8 S -","- C21 H24 O8 S -","- C84 H96 O32 S4 -","4","1","","Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao","Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.","Journal of medicinal chemistry","2009","52","16","5115","5123","10.1021/jm900342g","","","0.71073","MoKα","","0.0508","0.0433","","","0.094","0.097","","","","","","0.984","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503670","7.3747","0.0002","7.4532","0.0002","9.6324","0.0003","97.192","0.002","109.63","0.002","95.02","0.002","489.97","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Pyridine-2-carbaldehyde N,N-dimethylthiosemicarbazone","","- C9 H12 N4 S -","- C9 H12 N4 S -","- C18 H24 N8 S2 -","2","1","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.0355","0.0274","","","0.0734","0.0806","","","","","","0.869","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503671","9.3441","0.0007","9.7491","0.001","12.9501","0.0013","102.437","0.006","95.239","0.005","96.569","0.005","1136.26","0.19","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C16 H22 Ga N11 O4 S2 -","- C16 H22 Ga N11 O4 S2 -","- C32 H44 Ga2 N22 O8 S4 -","2","1","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.1081","0.0577","","","0.1381","0.1526","","","","","","1","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1503672","18.5732","0.0008","5.5273","0.0002","17.2799","0.0007","90","","90","","90","","1773.95","0.12","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","3-Aminopyridine-2-carbaldehyde thiosemicarbazone","","- C7 H9 N5 S -","- C7 H9 N5 S -","- C56 H72 N40 S8 -","8","2","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.0498","0.0364","","","0.0831","0.0893","","","","","","1.012","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1503673","9.2033","0.0004","23.0998","0.0011","21.2104","0.0008","90","","92.473","0.003","90","","4505","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","[Bis(3-aminopyridine-2-carbaldehyde thiosemicarbazonato)- N,N,S-iron(III)] nitrate hydrate","","- C28 H46 Fe2 N22 O13 S4 -","- C28 H40 Fe2 N22 O13 S4 -","- C112 H160 Fe8 N88 O52 S16 -","4","0.5","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.0691","0.0615","","","0.1419","0.1446","","","","","","1.003","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1503674","12.6727","0.0005","30.0947","0.0013","13.5037","0.0006","90","","96.832","0.003","90","","5113.5","0.4","113","2","113","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H44.5 N4 O20.25 S8 -","- C48 H42 N4 O20.25 S8 -","- C192 H168 N16 O81 S32 -","4","1","","Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu","Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning.","Journal of medicinal chemistry","2009","52","20","6402","6412","10.1021/jm900811z","","","0.7107","MoKα","","0.0561","0.0474","","","0.1119","0.1175","","","","","","1.058","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1503675","13.699","0.005","13.796","0.005","15.189","0.006","88.402","0.011","77.838","0.006","81.671","0.01","2776.6","1.8","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C52 H65 N4 O26.5 S4 -","- C52 H44 N4 O26.5 S4 -","- C104 H88 N8 O53 S8 -","2","1","","Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu","Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning.","Journal of medicinal chemistry","2009","52","20","6402","6412","10.1021/jm900811z","","","0.7107","MoKα","","0.1057","0.071","","","0.1784","0.2027","","","","","","1.001","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504341","19.155","0.007","5.871","0.002","19.432","0.006","90","","96.031","0.006","90","","2173.2","1.3","173","2","173","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C21 H34 N2 O3 -","- C21 H34 N2 O3 -","- C84 H136 N8 O12 -","4","1","","Gomtsyan, Arthur; Bayburt, Erol K.; Schmidt, Robert G.; Surowy, Carol S.; Honore, Prisca; Marsh, Kennan C.; Hannick, Steven M.; McDonald, Heath A.; Wetter, Jill M.; Sullivan, James P.; Jarvis, Michael F.; Faltynek, Connie R.; Lee, Chih-Hung","Identification of (R)-1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea (ABT-102) as a potent TRPV1 antagonist for pain management.","Journal of medicinal chemistry","2008","51","3","392","395","10.1021/jm701007g","","","0.71073","MoKα","","0.1362","0.0775","","","0.1789","0.2617","","","","","","0.895","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504342","5.3438","0.0003","10.7546","0.0006","32.137","0.003","90","","90","","90","","1846.9","0.2","200","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H15 Cl N2 O5 -","- C20 H15 Cl N2 O5 -","- C80 H60 Cl4 N8 O20 -","4","1","","Crosignani, Stefano; Page, Patrick; Missotten, Marc; Colovray, Véronique; Cleva, Christophe; Arrighi, Jean-François; Atherall, John; Macritchie, Jackie; Martin, Thierry; Humbert, Yves; Gaudet, Marilène; Pupowicz, Doris; Maio, Maurizio; Pittet, Pierre-André; Golzio, Lucia; Giachetti, Claudio; Rocha, Cynthia; Bernardinelli, Gérald; Filinchuk, Yaroslav; Scheer, Alexander; Schwarz, Matthias K.; Chollet, André","Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases.","Journal of medicinal chemistry","2008","51","7","2227","2243","10.1021/jm701383e","","","0.71073","MoKα","","","0.057","","","","0.056","","","","","","1.88","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1504343","5.32926","0.00007","10.77905","0.00018","31.3253","0.0005","90","","90","","90","","1799.46","0.05","120","1","120","1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C20 H14 Cl F N2 O5 -","- C20 H14 Cl F N2 O5 -","- C80 H56 Cl4 F4 N8 O20 -","4","1","","Crosignani, Stefano; Page, Patrick; Missotten, Marc; Colovray, Véronique; Cleva, Christophe; Arrighi, Jean-François; Atherall, John; Macritchie, Jackie; Martin, Thierry; Humbert, Yves; Gaudet, Marilène; Pupowicz, Doris; Maio, Maurizio; Pittet, Pierre-André; Golzio, Lucia; Giachetti, Claudio; Rocha, Cynthia; Bernardinelli, Gérald; Filinchuk, Yaroslav; Scheer, Alexander; Schwarz, Matthias K.; Chollet, André","Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases.","Journal of medicinal chemistry","2008","51","7","2227","2243","10.1021/jm701383e","","","0.71","synchrotron","","0.0526","0.0374","","","0.0827","0.0883","","","","","","1.138","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1504344","9.12","0.006","10.251","0.006","11.299","0.007","71.757","0.008","74.66","0.009","80.836","0.009","964.1","1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H19 Cl2 N3 O3 -","- C19 H19 Cl2 N3 O3 -","- C38 H38 Cl4 N6 O6 -","2","1","","Magedov, Igor V.; Manpadi, Madhuri; Ogasawara, Marcia A.; Dhawan, Adriana S.; Rogelj, Snezna; Van Slambrouck, Severine; Steelant, Wim F. A.; Evdokimov, Nikolai M.; Uglinskii, Pavel Y.; Elias, Eerik M.; Knee, Erica J.; Tongwa, Paul; Antipin, Mikhail Yu; Kornienko, Alexander","Structural simplification of bioactive natural products with multicomponent synthesis. 2. antiproliferative and antitubulin activities of pyrano[3,2-c]pyridones and pyrano[3,2-c]quinolones.","Journal of medicinal chemistry","2008","51","8","2561","2570","10.1021/jm701499n","","","0.71073","MoKα","","0.1419","0.0549","","","0.0932","0.1139","","","","","","1.006","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504345","7.9246","0.0004","8.7859","0.0008","28.0323","0.0012","87.074","0.001","85.771","0.001","73.203","0.001","1862.5","0.2","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H23 N3 O2 -","- C21 H23 N3 O2 -","- C84 H92 N12 O8 -","4","2","","Diaz, Philippe; Xu, Jijun; Astruc-Diaz, Fanny; Pan, Hao-Min; Brown, David L.; Naguib, Mohamed","Design and synthesis of a novel series of N-alkyl isatin acylhydrazone derivatives that act as selective cannabinoid receptor 2 agonists for the treatment of neuropathic pain.","Journal of medicinal chemistry","2008","51","16","4932","4947","10.1021/jm8002203","","","0.71073","MoKα","","0.0964","0.0504","","","0.1212","0.144","","","","","","1.028","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1504346","10.3558","0.0002","6.8232","0.0001","14.7816","0.0003","90","","94.469","0.001","90","","1041.29","0.03","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","WAY-214,050-A-1 [ I-13233-115-2 ]","1-[(1R)-1-(3-Chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexanol Dihydrochloride","","- C19 H31 Cl3 N2 O -","- C19 H31 Cl3 N2 O -","- C38 H62 Cl6 N4 O2 -","2","1","","Mahaney, Paige E.; Gavrin, Lori K.; Trybulski, Eugene J.; Stack, Gary P.; Vu, T. An; Cohn, Stephen T.; Ye, Fei; Belardi, Justin K.; Santilli, Arthur A.; Sabatucci, Joseph P.; Leiter, Jennifer; Johnston, Grace H.; Bray, Jenifer A.; Burroughs, Kevin D.; Cosmi, Scott A.; Leventhal, Liza; Koury, Elizabeth J.; Zhang, Yingru; Mugford, Cheryl A.; Ho, Douglas M.; Rosenzweig-Lipson, Sharon J; Platt, Brian; Smith, Valerie A.; Deecher, Darlene C.","Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors.","Journal of medicinal chemistry","2008","51","13","4038","4049","10.1021/jm8002262","","","0.71073","MoKα","","0.0665","0.0484","","0.0906","0.0832","","","","1.079","1.099","1.099","","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1504347","6.6343","0.0013","20.033","0.004","15.188","0.003","90","","97.73","0.03","90","","2000.2","0.7","140","2","140","2","","","","","","","","7","P 1 n 1","P -2yac","7","","","","- C17 H28 Cl2 N3 O P Ru -","- C17 H28 Cl2 N3 O P Ru -","- C68 H112 Cl8 N12 O4 P4 Ru4 -","4","2","","Casini, Angela; Gabbiani, Chiara; Sorrentino, Francesca; Rigobello, Maria Pia; Bindoli, Alberto; Geldbach, Tilmann J.; Marrone, Alessandro; Re, Nazzareno; Hartinger, Christian G.; Dyson, Paul J.; Messori, Luigi","Emerging protein targets for anticancer metallodrugs: inhibition of thioredoxin reductase and cathepsin B by antitumor ruthenium(II)-arene compounds.","Journal of medicinal chemistry","2008","51","21","6773","6781","10.1021/jm8006678","","","0.71073","MoKα","","0.046","0.0354","","","0.061","0.0649","","","","","","1.091","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505016","8.346","0.001","14.28","0.004","8.376","0.003","90","","93.43","0.02","90","","996.5","0.5","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C14 H14 Cl4 Cu2 N10 -","- C14 H14 Cl4 Cu2 N10 -","- C28 H28 Cl8 Cu4 N20 -","2","0.5","","Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano","Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.","Journal of medicinal chemistry","2007","50","8","1916","1924","10.1021/jm061174f","","","1.5418","CuKα","","0.0915","0.0375","","","0.0523","0.0605","","","","","","0.997","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505017","8.827","0.002","10.796","0.005","16.59","0.008","72.92","0.02","85.5","0.02","66.58","0.02","1385.4","1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H21 Cl4 Cu2 N10 O1.5 S2 -","- C20 H21 Cl4 Cu2 N10 O1.5 S2 -","- C40 H42 Cl8 Cu4 N20 O3 S4 -","2","1","","Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano","Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.","Journal of medicinal chemistry","2007","50","8","1916","1924","10.1021/jm061174f","","","1.5418","CuKα","","0.048","0.0427","","","0.1142","0.1216","","","","","","1.039","","","","has coordinates","198667","2020-10-21","18:00:00",""
"1505018","8.649","0.003","9.313","0.005","9.371","0.004","68.69","0.02","71.86","0.02","79.27","0.02","666","0.5","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C9 H11 Cl2 Cu N5 S -","- C9 H11 Cl2 Cu N5 S -","- C18 H22 Cl4 Cu2 N10 S2 -","2","1","","Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano","Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.","Journal of medicinal chemistry","2007","50","8","1916","1924","10.1021/jm061174f","","","0.71073","mokα","","0.0743","0.039","","","0.061","0.0673","","","","","","1.009","","","","has coordinates","189846","2020-10-21","18:00:00",""
"1505019","9.554","0.0001","39.491","0.0004","9.8412","0.0001","90","","90.729","0.001","90","","3712.75","0.07","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C14 H19.5 Cl2 N Na O6.75 -","- C14 H19.5 Cl2 N Na O6.75 -","- C112 H156 Cl16 N8 Na8 O54 -","8","4","","Llinàs, Antonio; Burley, Jonathan C.; Box, Karl J.; Glen, Robert C.; Goodman, Jonathan M.","Diclofenac solubility: independent determination of the intrinsic solubility of three crystal forms.","Journal of medicinal chemistry","2007","50","5","979","983","10.1021/jm0612970","","","0.71073","MoKα","","0.0337","0.0323","","","0.0943","0.0965","","","","","","1.091","","","","has coordinates","183088","2020-10-21","18:00:00",""
"1505020","10.509","0.004","31.892","0.012","10.564","0.004","90","","117.63","0.006","90","","3137","2","193","2","193","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C24 H39.5 Cl N8 O8.25 Pt S -","- C24 H37 Cl N8 O8.25 Pt S -","- C96 H148 Cl4 N32 O33 Pt4 S4 -","4","2","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0917","0.0689","","","0.1168","0.1251","","","","","","1.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505021","10.6463","0.0015","10.9812","0.0015","13.1259","0.0018","90.642","0.002","99.622","0.002","113.788","0.002","1379.1","0.3","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","","","- C21 H33 Cl N8 O7 Pt S -","- C21 H32 Cl N8 O7 Pt S -","- C42 H64 Cl2 N16 O14 Pt2 S2 -","2","1","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0383","0.0344","","","0.0826","0.0849","","","","","","1.033","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505022","7.266","0.0007","11.8032","0.0012","17.193","0.0017","95.598","0.002","92.629","0.002","94.082","0.002","1461.7","0.3","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","","","- C24 H37 Cl N8 O6 Pt S -","- C24 H37 Cl N8 O6 Pt S -","- C48 H74 Cl2 N16 O12 Pt2 S2 -","2","1","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0403","0.0357","","","0.0846","0.0868","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505023","14.4746","0.0013","18.7922","0.0016","19.543","0.0017","103.44","0.001","98.838","0.001","95.471","0.001","5061.2","0.8","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","","","- C28 H37 Cl N8 O10 Pt S -","- C28 H31.3333 Cl N8 O10 Pt S -","- C168 H188 Cl6 N48 O60 Pt6 S6 -","6","3","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0786","0.0479","","","0.1125","0.1266","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505024","10.6994","0.0005","29.8522","0.0017","18.8571","0.001","90","","116.835","0.004","90","","5374.4","0.5","140","2","140","2","","","","","","","synthesis as described","6","P 1 21/c 1","-P 2ybc","14","p-CymRuCl2(anthraimid)","","","- C68 H58 B Cl N4 Ru -","- C68 H58 B Cl N4 Ru -","- C272 H232 B4 Cl4 N16 Ru4 -","4","1","","Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.","Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.","Journal of medicinal chemistry","2007","50","9","2166","2175","10.1021/jm070039f","","","0.71073","MoKα","","0.1149","0.0369","","","0.0361","0.0491","","","","","","0.7","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505025","14.34","0.002","12.4234","0.0015","15.156","0.0017","90","","117.502","0.009","90","","2394.9","0.6","100","2","100","2","","","","","","","synthesis as described","5","P 1 21/c 1","-P 2ybc","14","[p-CymRuCl(anthraimid)2]BPh4","","","- C27 H26 Cl2 N2 Ru -","- C27 H26 Cl2 N2 Ru -","- C108 H104 Cl8 N8 Ru4 -","4","1","","Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.","Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.","Journal of medicinal chemistry","2007","50","9","2166","2175","10.1021/jm070039f","","","0.71073","MoKα","","0.0915","0.0548","","","0.123","0.1433","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505026","12.658","0.003","14.916","0.005","17.958","0.004","90","","102.445","0.018","90","","3310.9","1.6","100","2","100","2","","","","","","","synthesis as described","6","P 1 21/c 1","-P 2ybc","14","p-CymRuCl2(phenoxbenzimid).EtOAc","","","- C35 H37 Cl2 N3 O4 Ru -","- C35 H37 Cl2 N3 O4 Ru -","- C140 H148 Cl8 N12 O16 Ru4 -","4","1","","Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.","Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.","Journal of medicinal chemistry","2007","50","9","2166","2175","10.1021/jm070039f","","","0.71073","MoKα","","0.1463","0.0722","","","0.1101","0.1319","","","","","","1.211","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505027","14.443","0.002","5.797","0.001","15.243","0.002","90","","115.4","0.01","90","","1152.9","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","4-[(2-tert-butoxymethyl-3-hydroxy-6-isopropoxy-3,6-dihydro-2H- pyran-4-yl)hydroxy-methyl]-benzonitrile","","- C22 H29 N O6 -","- C22 H29 N O6 -","- C44 H58 N2 O12 -","2","1","","Saquib, Mohammad; Gupta, Manish K.; Sagar, Ram; Prabhakar, Yenamandra S.; Shaw, Arun K.; Kumar, Rishi; Maulik, Prakas R.; Gaikwad, Anil N.; Sinha, Sudhir; Srivastava, Anil K.; Chaturvedi, Vinita; Srivastava, Ranjana; Srivastava, Brahm S.","C-3 alkyl/arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: synthesis, biological evaluation, and QSAR study.","Journal of medicinal chemistry","2007","50","13","2942","2950","10.1021/jm070110h","","","0.71073","MoKα","","0.1206","0.0875","","","0.2265","0.2551","","","","","","1.033","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505028","21.134","0.004","10.7258","0.0016","23.111","0.004","90","","90","","90","","5238.8","1.6","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C23 H36 Cl Cu N5 O8 -","- C23 H34 Cl Cu N5 O8 -","- C184 H272 Cl8 Cu8 N40 O64 -","8","1","","Sprague, Jennifer E.; Peng, Yijie; Fiamengo, Ashley L.; Woodin, Katrina S.; Southwick, Evan A.; Weisman, Gary R.; Wong, Edward H.; Golen, James A.; Rheingold, Arnold L.; Anderson, Carolyn J.","Synthesis, characterization and in vivo studies of Cu(II)-64-labeled cross-bridged tetraazamacrocycle-amide complexes as models of peptide conjugate imaging agents.","Journal of medicinal chemistry","2007","50","10","2527","2535","10.1021/jm070204r","","","0.71073","MoKα","","0.0712","0.0542","","","0.1303","0.1398","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505029","6.6883","0.0013","5.6677","0.0011","27.611","0.006","90","","95.9","0.03","90","","1041.1","0.4","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H27 N3 O5 -","- C22 H27 N3 O5 -","- C44 H54 N6 O10 -","2","1","","Robins, Morris J.; Nowak, Ireneusz; Rajwanshi, Vivek K.; Miranda, Karl; Cannon, John F.; Peterson, Matt A.; Andrei, Graciela; Snoeck, Robert; De Clercq, Erik; Balzarini, Jan","Synthesis and antiviral evaluation of 6-(alkyl-heteroaryl)furo[2,3-d]pyrimidin-2(3H)-one nucleosides and analogues with ethynyl, ethenyl, and ethyl spacers at C6 of the furopyrimidine core.","Journal of medicinal chemistry","2007","50","16","3897","3905","10.1021/jm070210n","","","1.54178","CuKα","","0.0422","0.0356","","","0.0819","0.0854","","","","","","1.021","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505030","6.6665","0.0013","5.7707","0.0012","25.533","0.005","90","","95.15","0.03","90","","978.3","0.3","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C21 H24 N2 O5 -","- C21 H24 N2 O5 -","- C42 H48 N4 O10 -","2","1","","Robins, Morris J.; Nowak, Ireneusz; Rajwanshi, Vivek K.; Miranda, Karl; Cannon, John F.; Peterson, Matt A.; Andrei, Graciela; Snoeck, Robert; De Clercq, Erik; Balzarini, Jan","Synthesis and antiviral evaluation of 6-(alkyl-heteroaryl)furo[2,3-d]pyrimidin-2(3H)-one nucleosides and analogues with ethynyl, ethenyl, and ethyl spacers at C6 of the furopyrimidine core.","Journal of medicinal chemistry","2007","50","16","3897","3905","10.1021/jm070210n","","","0.71073","MoKα","","0.0793","0.0569","","","0.1037","0.1132","","","","","","1.273","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505031","6.3428","0.0007","10.563","0.002","31.962","0.006","90","","90","","90","","2141.4","0.6","103","1","103","1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C23 H32 O8 -","- C23 H32 O8 -","- C92 H128 O32 -","4","1","","Simpson, Denise S.; Katavic, Peter L.; Lozama, Anthony; Harding, Wayne W.; Parrish, Damon; Deschamps, Jeffrey R.; Dersch, Christina M.; Partilla, John S.; Rothman, Richard B.; Navarro, Hernan; Prisinzano, Thomas E.","Synthetic studies of neoclerodane diterpenes from Salvia divinorum: preparation and opioid receptor activity of salvinicin analogues.","Journal of medicinal chemistry","2007","50","15","3596","3603","10.1021/jm070393d","","","0.71073","MoKα","","0.0443","0.0414","","","0.1203","0.123","","","","","","1.007","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505032","6.135","0.002","6.77","0.003","17.17","0.007","92.3","0.03","97.87","0.03","99.35","0.03","695.6","0.5","293","2","293","2","","","","","","","","4","P 1","P 1","1","Steroid 1","Compound 1.","","- C30 H48 N2 O3 -","- C30 H48 N2 O3 -","- C30 H48 N2 O3 -","1","1","","Sauvaître, Thibault; Barlier, Mireille; Herlem, Denyse; Gresh, Nohad; Chiaroni, Angèle; Guenard, Daniel; Guillou, Catherine","New potent acetylcholinesterase inhibitors in the tetracyclic triterpene series.","Journal of medicinal chemistry","2007","50","22","5311","5323","10.1021/jm070536w","","","0.71073","MoKα","","0.057","0.0501","","","0.1343","0.1419","","","","","","1.024","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505033","8.6763","0.0005","14.897","0.0009","20.9747","0.0013","90","","90","","90","","2711","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H35 N O6 -","- C28 H35 N O6 -","- C112 H140 N4 O24 -","4","1","","Vyavahare, Vinod P.; Chakraborty, Chaitali; Maity, Biswanath; Chattopadhyay, Subrata; Puranik, Vedavati G.; Dhavale, Dilip D.","Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.","Journal of medicinal chemistry","2007","50","22","5519","5523","10.1021/jm070660f","","","0.71073","MoKα","","0.1195","0.0508","","","0.1051","0.1269","","","","","","0.987","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505034","7.1718","0.0007","6.9079","0.0007","10.864","0.0011","90","","107.338","0.002","90","","513.77","0.09","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C9 H17 N O4 -","- C9 H17 N O4 -","- C18 H34 N2 O8 -","2","1","","Vyavahare, Vinod P.; Chakraborty, Chaitali; Maity, Biswanath; Chattopadhyay, Subrata; Puranik, Vedavati G.; Dhavale, Dilip D.","Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.","Journal of medicinal chemistry","2007","50","22","5519","5523","10.1021/jm070660f","","","0.71073","MoKα","","0.0456","0.0411","","","0.1108","0.1168","","","","","","1.105","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505035","8.96","0.0002","14.8156","0.0003","6.7569","0.0002","90","","102.962","0.002","90","","874.11","0.04","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzo[1,2-b;4,3-b']dithiophene-4,5-dione","Benzo[1,2-b;4,3-b']dithiophene-4,5-dione","","- C10 H4 O2 S2 -","- C10 H4 O2 S2 -","- C40 H16 O8 S8 -","4","1","","Hyatt, Janice L.; Wadkins, Randy M.; Tsurkan, Lyudmila; Hicks, Latorya D.; Hatfield, M. Jason; Edwards, Carol C.; Ross, 2nd, Charles R; Cantalupo, Stephanie A.; Crundwell, Guy; Danks, Mary K.; Guy, R. Kip; Potter, Philip M.","Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1.","Journal of medicinal chemistry","2007","50","23","5727","5734","10.1021/jm0706867","","","0.71073","MoKα","","0.0686","0.0347","","","0.0903","0.1029","","","","","","0.982","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505036","23.5231","0.001","10.6395","0.0004","8.1822","0.0003","90","","90","","90","","2047.79","0.14","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","(OC-6-33)-Diamminebis(3-carboxypropanoato)dichloroplatinum(IV) diethyl ether solvate","","- C12 H26 Cl2 N2 O9 Pt -","- C12 H26 Cl2 N2 O9 Pt -","- C48 H104 Cl8 N8 O36 Pt4 -","4","1","","Reithofer, Michael R.; Valiahdi, Seied M.; Jakupec, Michael A.; Arion, Vladimir B.; Egger, Alexander; Galanski, Markus; Keppler, Bernhard K.","Novel di- and tetracarboxylatoplatinum(IV) complexes. Synthesis, characterization, cytotoxic activity, and DNA platination.","Journal of medicinal chemistry","2007","50","26","6692","6699","10.1021/jm070897b","","","0.71073","MoKα","","0.0288","0.0267","","","0.064","0.0649","","","","","","1.082","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505037","10.8951","0.001","20.05","0.002","8.6412","0.0009","90","","90.16","0.004","90","","1887.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","9-Nitro-6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine","","- C22 H17 N5 O2 -","- C22 H17 N5 O2 -","- C88 H68 N20 O8 -","4","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0679","0.0405","","","0.097","0.1102","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505038","9.872","0.002","9.6208","0.0019","17.434","0.004","90","","104.05","0.03","90","","1606.3","0.6","100","2","100","2","","","","","","","","6","P 1 c 1","P -2yc","7","","(hapto^6^-p-Cymene)[9-pyridin-kappaN-2-yl-(E)-methylidene)amino-kappaN-7,12- dihydroindolo[3,2-d][1]benzazepin-6(5H)-one]chlororuthenium(II) chloride acetone solvate","","- C35 H36 Cl2 N4 O2 Ru -","- C35 H36 Cl2 N4 O2 Ru -","- C70 H72 Cl4 N8 O4 Ru2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0598","0.0537","","","0.1325","0.1347","","","","","","1.164","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505039","12.2485","0.0004","12.6418","0.0005","14.3132","0.0005","95.421","0.002","108.122","0.002","118.054","0.002","1780.65","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chlororuthenium(II) chloride diethanol solvate","","- C36 H43 Cl2 N5 O4 Ru -","- C36 H43 Cl2 N5 O4 Ru -","- C72 H86 Cl4 N10 O8 Ru2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0334","0.028","","","0.0682","0.0711","","","","","","1.069","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505040","9.876","0.002","9.6263","0.0019","17.46","0.004","90","","104.32","0.03","90","","1608.3","0.6","100","2","100","2","","","","","","","","6","P 1 c 1","P -2yc","7","","(hapto^6^-p-Cymene)[9-pyridin-kappaN-2-yl-(E)-methylidene)amino-kappaN-7,12- dihydroindolo[3,2-d][1]benzazepin-6(5H)-one]chloroosmium(II) chloride acetone solvate","","- C35 H36 Cl2 N4 O2 Os -","- C35 H36 Cl2 N4 O2 Os -","- C70 H72 Cl4 N8 O4 Os2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0241","0.0219","","","0.0447","0.0453","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505041","13.8319","0.0005","14.1376","0.0005","18.3912","0.0006","98.511","0.002","107.338","0.002","102.012","0.002","3271.8","0.2","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","(hapto^6^-p-Cymene){9-bromo-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride ethanol water solvate","","- C130 H133 Br4 Cl8 N16 O3.5 Os4 -","- C130 H133 Br4 Cl8 N16 O3.5 Os4 -","- C130 H133 Br4 Cl8 N16 O3.5 Os4 -","1","0.5","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0815","0.0445","","","0.0961","0.1117","","","","","","1.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505042","12.2836","0.0004","12.6756","0.0004","14.2592","0.0006","95.491","0.002","107.998","0.002","118.072","0.002","1784.59","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride ethanol water solvate","","- C35.9 H42.95 Cl2 N5 O4.08 Os -","- C35.9 H41.75 Cl2 N5 O4.2 Os -","- C71.8 H83.5 Cl4 N10 O8.4 Os2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0373","0.0279","","","0.0626","0.0655","","","","","","1.039","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1505043","13.958","0.0007","14.0949","0.0007","18.3531","0.0009","96.749","0.003","108.022","0.003","102.05","0.003","3292.9","0.3","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","(hapto^6^-p-Cymene){6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride water solvate","","- C32 H32.5 Cl2 N4 O0.25 Os -","- C32 H32 Cl2 N4 O0.25 Os -","- C128 H128 Cl8 N16 O Os4 -","4","2","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.1199","0.0562","","","0.1623","0.1934","","","","","","1.101","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505044","10.771","0.002","25.04","0.005","13.238","0.003","90","","91.84","0.03","90","","3568.5","1.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chlororuthenium(II) chloride diethanol water solvate","","- C36 H45 Cl2 N5 O5 Ru -","- C36 H45 Cl2 N5 O5 Ru -","- C144 H180 Cl8 N20 O20 Ru4 -","4","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.072","0.0433","","","0.0929","0.1053","","","","","","1.021","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505680","8.8996","0.0004","12.0769","0.0004","10.5206","0.0003","90","","90.695","0.002","90","","1130.67","0.07","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C23 H30 O7 -","- C23 H30 O7 -","- C46 H60 O14 -","2","1","","Luo, Weiming; Yu, Qian-Sheng; Kulkarni, Santosh S.; Parrish, Damon A.; Holloway, Harold W.; Tweedie, David; Shafferman, Avigdor; Lahiri, Debomoy K.; Brossi, Arnold; Greig, Nigel H.","Inhibition of human acetyl- and butyrylcholinesterase by novel carbamates of (-)- and (+)-tetrahydrofurobenzofuran and methanobenzodioxepine.","Journal of medicinal chemistry","2006","49","7","2174","2185","10.1021/jm050578p","","","1.54178","CuKα","","0.0548","0.0496","","","0.1202","0.1245","","","","","","1.01","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505681","11.054","0.007","20.276","0.012","21.194","0.013","90","","90","","90","","4750","5","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C45 H58 Br2 N2 O15 -","- C45 H54 Br2 N2 O15 -","- C180 H216 Br8 N8 O60 -","4","1","","Jiang, Yi; Alcaraz, Ana A.; Chen, Jian-Min; Kobayashi, Hisayoshi; Lu, Yang J.; Snyder, James P.","Diastereomers of dibromo-7-epi-10-deacetylcephalomannine: crowded and cytotoxic taxanes exhibit halogen bonds.","Journal of medicinal chemistry","2006","49","6","1891","1899","10.1021/jm0509243","","","0.71073","MoKα","","0.1251","0.0528","","","0.1005","0.1229","","","","","","0.923","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505682","10.218","0.0019","12.489","0.002","12.62","0.002","106.208","0.003","112.512","0.003","104.97","0.003","1302","0.4","128","2","128","2","","","","","","","","7","P -1","-P 1","2","","","","- C27 H25 Au N O5 P S -","- C27 H25 Au N O5 P S -","- C54 H50 Au2 N2 O10 P2 S2 -","2","1","","Gunatilleke, Shamila S.; Barrios, Amy M.","Inhibition of lysosomal cysteine proteases by a series of Au(I) complexes: a detailed mechanistic investigation.","Journal of medicinal chemistry","2006","49","13","3933","3937","10.1021/jm060158f","","x-ray","0.71073","MoKα","","0.0533","0.0419","","","0.0866","0.0897","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505683","7.8903","0.0006","9.5995","0.0003","14.1039","0.0005","78.964","0.003","87.859","0.004","86.905","0.004","1046.59","0.09","153","2","100","2","","","","","","","","6","P -1","-P 1","2","(p-Cym)Ru(N-ImMe)2Cl.H2O","","","- C18 H28 Cl2 N4 O Ru -","- C18 H28 Cl2 N4 O Ru -","- C36 H56 Cl4 N8 O2 Ru2 -","2","1","","Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.","Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.","Journal of medicinal chemistry","2006","49","18","5552","5561","10.1021/jm060495o","","","0.71073","MoKα","","0.0291","0.0224","","","0.0567","0.0602","","","","","","1.217","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505684","8.563","0.007","13.044","0.011","13.243","0.003","110.87","0.03","98.93","0.04","95.91","0.06","1345.2","1.7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","[Ru(p-cymene)(bimid)2Cl]Cl","","","- C24 H38 Cl2 N4 Ru -","- C24 H38 Cl2 N4 Ru -","- C48 H76 Cl4 N8 Ru2 -","2","1","","Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.","Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.","Journal of medicinal chemistry","2006","49","18","5552","5561","10.1021/jm060495o","","","0.71073","MoKα","","0.0803","0.0512","","","0.1297","0.1486","","","","","","1.248","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505685","8.4268","0.0004","13.5307","0.0008","19.9593","0.0011","90","","91.305","0.004","90","","2275.2","0.2","140","2","140","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H24 B2 F8 N6 Ru -","- C18 H24 B2 F8 N6 Ru -","- C72 H96 B8 F32 N24 Ru4 -","4","1","","Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.","Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.","Journal of medicinal chemistry","2006","49","18","5552","5561","10.1021/jm060495o","","","0.71073","MoKα","","0.0371","0.0273","","","0.0651","0.0678","","","","","","0.987","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505686","12.4321","0.001","12.9605","0.0011","13.0867","0.0013","90.149","0.008","117.791","0.006","90.948","0.006","1865","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C34 H52 Cl4 N4 Ru2 -","- C34 H52 Cl4 N4 Ru2 -","- C68 H104 Cl8 N8 Ru4 -","2","1","","Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.","Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.","Journal of medicinal chemistry","2006","49","18","5552","5561","10.1021/jm060495o","","","0.71073","MoKα","","0.0523","0.0356","","","0.0935","0.1257","","","","","","1.22","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505687","13.3895","0.0017","12.5339","0.0009","18.671","0.002","90","","104.039","0.009","90","","3039.8","0.6","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C36 H34 B Cl N4 Ru -","- C36 H34 B Cl N4 Ru -","- C144 H136 B4 Cl4 N16 Ru4 -","4","1","","Vock, Carsten A.; Scolaro, Claudine; Phillips, Andrew D.; Scopelliti, Rosario; Sava, Gianni; Dyson, Paul J.","Synthesis, characterization, and in vitro evaluation of novel ruthenium(II) eta6-arene imidazole complexes.","Journal of medicinal chemistry","2006","49","18","5552","5561","10.1021/jm060495o","","","0.71073","MoKα","","0.0762","0.0473","","","0.1055","0.1367","","","","","","1.26","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506344","6.866","0.001","19.559","0.001","7.04","0.001","90","","97.132","0.002","90","","938.1","0.2","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C19 H29 N O5 -","- C19 H29 N O5 -","- C38 H58 N2 O10 -","2","1","","Simoni, Daniele; Rossi, Marcello; Bertolasi, Valerio; Roberti, Marinella; Pizzirani, Daniela; Rondanin, Riccardo; Baruchello, Riccardo; Invidiata, Francesco Paolo; Tolomeo, Manlio; Grimaudo, Stefania; Merighi, Stefania; Varani, Katia; Gessi, Stefania; Borea, Pier Andrea; Marino, Silvia; Cavallini, Sabrina; Bianchi, Clementina; Siniscalchi, Anna","Synthesis and pharmacology of 6-substituted benztropines: discovery of novel dopamine uptake inhibitors possessing low binding affinity to the dopamine transporter.","Journal of medicinal chemistry","2005","48","9","3337","3343","10.1021/jm0490235","","","0.7107","MoKα","","0.091","0.0677","","","0.1719","0.1913","","","","","","1.068","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506345","17.681","0.004","11.082","0.002","16.738","0.003","90","","102.46","0.03","90","","3202.4","1.2","120","2","120","2","","","","","","","","6","C 1 c 1","C -2yc","9","","trans-[Dichlorotetraindazoleruthenium(III)]chloride methanol disolvate","","- C30 H32 Cl3 N8 O2 Ru -","- C30 H32 Cl3 N8 O2 Ru -","- C120 H128 Cl12 N32 O8 Ru4 -","4","1","","Jakupec, Michael A.; Reisner, Erwin; Eichinger, Anna; Pongratz, Martina; Arion, Vladimir B.; Galanski, Markus; Hartinger, Christian G.; Keppler, Bernhard K.","Redox-active antineoplastic ruthenium complexes with indazole: correlation of in vitro potency and reduction potential.","Journal of medicinal chemistry","2005","48","8","2831","2837","10.1021/jm0490742","","","0.71073","MoKα","","0.0596","0.0424","","","0.0879","0.0947","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506346","10.891","0.002","13.279","0.003","14.399","0.003","65.66","0.03","69.04","0.03","68.36","0.03","1710.8","0.8","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","trans-[Dichlorotetraindazoleruthenium(II)]acetone disolvate","","- C34 H36 Cl2 N8 O2 Ru -","- C34 H36 Cl2 N8 O2 Ru -","- C68 H72 Cl4 N16 O4 Ru2 -","2","1","","Jakupec, Michael A.; Reisner, Erwin; Eichinger, Anna; Pongratz, Martina; Arion, Vladimir B.; Galanski, Markus; Hartinger, Christian G.; Keppler, Bernhard K.","Redox-active antineoplastic ruthenium complexes with indazole: correlation of in vitro potency and reduction potential.","Journal of medicinal chemistry","2005","48","8","2831","2837","10.1021/jm0490742","","","0.71073","MoKα","","0.0337","0.026","","","0.0609","0.0642","","","","","","1.046","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506347","10.405","0.002","16.508","0.003","20.85","0.004","90","","90","","90","","3581.3","1.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","6,19-epoxyprogesterone","6,19-epoxypregn-4-ene-3,20-dione","","- C21 H28 O3 -","- C21 H28 O3 -","- C168 H224 O24 -","8","2","","Veleiro, Adriana S.; Pecci, Adali; Monteserín, María C; Baggio, Ricardo; Garland, María T; Lantos, Carlos P.; Burton, Gerardo","6,19-Sulfur-bridged progesterone analogues with antiimmunosuppressive activity.","Journal of medicinal chemistry","2005","48","18","5675","5683","10.1021/jm049266x","","","0.71073","MoKα","","0.141","0.057","","","0.09","0.115","","","","","","1.002","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506348","11.153","0.002","12.65","0.003","12.94","0.004","90","","90","","90","","1825.6","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","6,19-epithioprogesterone","6,19-epithiopregn-4-ene-3,20-dione","","- C21 H28 O2 S -","- C21 H28 O2 S -","- C84 H112 O8 S4 -","4","1","","Veleiro, Adriana S.; Pecci, Adali; Monteserín, María C; Baggio, Ricardo; Garland, María T; Lantos, Carlos P.; Burton, Gerardo","6,19-Sulfur-bridged progesterone analogues with antiimmunosuppressive activity.","Journal of medicinal chemistry","2005","48","18","5675","5683","10.1021/jm049266x","","","0.71073","MoKα","","0.134","0.057","","","0.1","0.127","","","","","","0.993","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506349","13.157","0.003","13.641","0.003","14.205","0.004","90","0","115.98","0.01","90","0","2291.8","1","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","catena-μ O-pyridoxalthiosemicarbazonenitroprussidocopper(II) dihydrate","","- C14 H16 Cu Fe N10 O5 S -","- C14 H16 Cu Fe N10 O6 S -","- C56 H64 Cu4 Fe4 N40 O24 S4 -","4","1","","Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto","Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.","Journal of medicinal chemistry","2005","48","5","1671","1675","10.1021/jm049529n","","","0.71073","MoKalpha","","0.0479","","","0.16","","","","","0.99","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506350","13.946","0.004","7.163","0.001","18.389","0.005","90","0","93.37","0.02","90","0","1833.8","0.8","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","catena-μ N-nitroprussido-bis(pyridoxalthiosemicarbazonato)copper(II) hexahydrate","","- C23 H34 Cu2 Fe N14 O11 S2 -","- C24 H24 Cu2 Fe N14 O10 S2 -","- C48 H48 Cu4 Fe2 N28 O20 S4 -","2","0.5","","Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto","Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.","Journal of medicinal chemistry","2005","48","5","1671","1675","10.1021/jm049529n","","","0.71069","MoKalpha","","0.0498","","","1474","","","","","0.89","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506351","15.278","0.003","13.533","0.003","7.977","0.001","84.4","0.01","76.78","0.01","77.22","0.01","1563.9","0.5","","","","","","","","","","","","7","P -1","-P 1","2","","bis-[di(pyridoxalthiosemicarbazonato)cobalt(III)]nitroprusside octahydrate","","- C41 H60 Co2 Fe N22 O17 S4 -","- C42 H44 Co2 Fe N22 O16 S4 -","- C42 H44 Co2 Fe N22 O16 S4 -","1","0.5","","Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto","Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.","Journal of medicinal chemistry","2005","48","5","1671","1675","10.1021/jm049529n","","","0.71069","MoKalpha","","0.0611","","","0.197","","","","","0.758","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506352","6.413","0.005","13.141","0.009","17.092","0.009","82.02","0.02","86.3","0.02","76.29","0.02","1385.1","1.6","263","2","263","2","","","","","","","","5","P 1","P 1","1","","","","- C28 H38 N O6 P -","- C28 H38 N O6 P -","- C56 H76 N2 O12 P2 -","2","2","","Albert, Rainer; Hinterding, Klaus; Brinkmann, Volker; Guerini, Danilo; Müller-Hartwieg, Constanze; Knecht, Helmut; Simeon, Corinne; Streiff, Markus; Wagner, Trixie; Welzenbach, Karl; Zécri, Frédéric; Zollinger, Markus; Cooke, Nigel; Francotte, Eric","Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer.","Journal of medicinal chemistry","2005","48","16","5373","5377","10.1021/jm050242f","","","1.54178","CuKα","","0.1044","0.0781","","","0.1938","0.2142","","","","","","1.042","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506353","8.8822","0.0007","9.7444","0.0009","12.9675","0.0017","76.306","0.004","72.48","0.006","89.873","0.005","1036.98","0.19","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H21 F4 N O4 -","- C23 H21 F4 N O4 -","- C46 H42 F8 N2 O8 -","2","1","","Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark","Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors.","Journal of medicinal chemistry","2005","48","19","6140","6155","10.1021/jm050452s","","","0.71073","MO-Kα","","0.068","0.046","","","0.117","0.128","","","","","","1.034","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506354","4.1515","0.0005","16.0162","0.0012","14.1406","0.0011","90","","97.411","0.005","90","","932.37","0.15","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H8 I N O2 -","- C9 H8 I N O2 -","- C36 H32 I4 N4 O8 -","4","1","","Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark","Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors.","Journal of medicinal chemistry","2005","48","19","6140","6155","10.1021/jm050452s","","","0.71073","MO-Kα","","0.037","0.029","","","0.071","0.074","","","","","","1.065","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506355","7.7485","0.0008","18.294","0.003","18.356","0.004","90","","92.129","0.011","90","","2600.2","0.8","140","2","140","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","cis,cis,trans-diamminedichlorodibenzoylplatinum(IV)","","- C22 H32 Cl2 N2 O6 Pt -","- C22 H32 Cl2 N2 O6 Pt -","- C88 H128 Cl8 N8 O24 Pt4 -","4","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0639","0.0485","","","0.0917","0.1003","","","","","","1.166","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506356","23.951","0.002","7.8455","0.0013","32.732","0.003","90","","110.353","0.008","90","","5766.6","1.2","140","2","140","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","cis,cis,trans-diamminedichlorobis(4-vinylbenzoyl)platinum(IV)","","- C26 H36 Cl2 N2 O6 Pt -","- C26 H36 Cl2 N2 O6 Pt -","- C208 H288 Cl16 N16 O48 Pt8 -","8","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0703","0.0537","","","0.1116","0.1172","","","","","","1.162","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506357","7.8196","0.0008","12.2969","0.0011","16.4366","0.0015","81.492","0.008","77.063","0.008","88.498","0.007","1523.4","0.3","140","2","140","2","","","","","","","","6","P -1","-P 1","2","","cis,cis,trans-diamminedichlorobis(4-cyanobenzoyl)platinum(IV)","","- C24 H30 Cl2 N4 O6 Pt -","- C24 H30 Cl2 N4 O6 Pt -","- C48 H60 Cl4 N8 O12 Pt2 -","2","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0682","0.0609","","","0.1564","0.1603","","","","","","1.167","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506358","8.9038","0.0007","12.4327","0.0012","12.8543","0.0014","62.59","0.011","82.906","0.008","72.039","0.009","1201.4","0.2","140","2","140","2","","","","","","","","6","P -1","-P 1","2","","cis,cis,trans-diamminedichlorobis(2-carboxylbenzoyl)platinum(IV)","","- C20 H24 Cl2 N2 O9 Pt -","- C20 H24 Cl2 N2 O9 Pt -","- C40 H48 Cl4 N4 O18 Pt2 -","2","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0547","0.0516","","","0.1487","0.1502","","","","","","1.182","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506359","15.6681","0.0003","15.6681","0.0003","17.4559","0.0007","90","","90","","120","","3711.12","0.18","154","2","154","2","","","","","","","","4","P 31","P 31","144","Doxoform","","","- C57 H58 N2 O22 -","- C57 H58 N2 O22 -","- C171 H174 N6 O66 -","3","1","","Post, Glen C.; Barthel, Benjamin L.; Burkhart, David J.; Hagadorn, John R.; Koch, Tad H.","Doxazolidine, a proposed active metabolite of doxorubicin that cross-links DNA.","Journal of medicinal chemistry","2005","48","24","7648","7657","10.1021/jm050678v","","","0.71073","MoKα","","0.1732","0.1071","","","0.2781","0.3144","","","","","","1.025","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506804","9.907","0.0004","10.077","0.0003","19.678","0.0004","90","","90","","90","","1964.51","0.11","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H27 F N2 O3 -","- C19 H27 F N2 O3 -","- C76 H108 F4 N8 O12 -","4","1","","Saitton, Stina; Del Tredici, Andria L.; Mohell, Nina; Vollinga, Roeland C.; Boström, Dan; Kihlberg, Jan; Luthman, Kristina","Design, synthesis and evaluation of a PLG tripeptidomimetic based on a pyridine scaffold.","Journal of medicinal chemistry","2004","47","26","6595","6602","10.1021/jm049484q","","x-ray","0.71073","MoKα","","0.0668","0.0423","","","0.0862","0.0939","","","","","","0.983","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507499","21.335","0.0006","9.315","0.0002","14.491","0.0004","90","0.0017","102.995","0.0019","90","0.003","2806.12","0.13","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H13 Br Cl N3 S -","- C12 H13 Br Cl N3 S -","- C96 H104 Br8 Cl8 N24 S8 -","8","2","","Schröder, Jörg; Henke, Andreas; Wenzel, Herbert; Brandstetter, Hans; Stammler, Hans G.; Stammler, Anja; Pfeiffer, Wolf D.; Tschesche, Harald","Structure-Based Design and Synthesis of Potent Matrix Metalloproteinase Inhibitors Derived from a 6H-1,3,4-Thiadiazine Scaffold","Journal of Medicinal Chemistry","2001","44","20","3231","","10.1021/jm010887p","","","0.71073","MoKα","","0.0699","0.0456","","","0.0813","0.0881","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507655","17.983","0.0019","7.4102","0.0008","19.235","0.002","90","","93.649","0.002","90","","2558","0.5","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C13 H15 Fe N O Se -","- C13 H15 Fe N O Se -","- C104 H120 Fe8 N8 O8 Se8 -","8","1","","Gutiérrez-Hernández, Alejandro I; López-Cortés, José G; Ortega-Alfaro, M Carmen; Ramírez-Apan, M Teresa; Cázares-Marinero, José de Jesús; Toscano, Rubén A","Ferrocenylselenoamides: synthesis, characterization and cytotoxic properties.","Journal of medicinal chemistry","2012","55","10","4652","4663","10.1021/jm300150t","","","0.71073","MoKα","","0.0315","0.0254","","","0.0603","0.0629","","","","","","1.059","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507656","9.598","0.003","8.166","0.002","12.75","0.004","90","","103.19","0.004","90","","972.9","0.5","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H11 N O Se -","- C9 H11 N O Se -","- C36 H44 N4 O4 Se4 -","4","1","","Gutiérrez-Hernández, Alejandro I; López-Cortés, José G; Ortega-Alfaro, M Carmen; Ramírez-Apan, M Teresa; Cázares-Marinero, José de Jesús; Toscano, Rubén A","Ferrocenylselenoamides: synthesis, characterization and cytotoxic properties.","Journal of medicinal chemistry","2012","55","10","4652","4663","10.1021/jm300150t","","","0.71073","MoKα","","0.0367","0.0283","","","0.0696","0.0736","","","","","","1.036","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507788","9.4898","0.0012","15.218","0.002","8.9436","0.0012","90","","90","","90","","1291.6","0.3","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","Compound 3","","","- C10 H15 N3 O5 Pt -","- C10 H15 N3 O5 Pt -","- C40 H60 N12 O20 Pt4 -","4","1","","Wilson, Justin J.; Lippard, Stephen J.","In Vitro Anticancer Activity of cis-Diammineplatinum(II) Complexes with β-Diketonate Leaving Group Ligands.","Journal of medicinal chemistry","2012","55","11","5326","5336","10.1021/jm3002857","","","0.71073","MoKα","","0.0144","0.0131","","","0.0285","0.0289","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507789","18.336","0.002","7.1871","0.0009","10.8106","0.0013","90","","100.556","0.002","90","","1400.5","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Compound 4","","","- C10 H12 F3 N3 O5 Pt -","- C10 H12 F3 N3 O5 Pt -","- C40 H48 F12 N12 O20 Pt4 -","4","1","","Wilson, Justin J.; Lippard, Stephen J.","In Vitro Anticancer Activity of cis-Diammineplatinum(II) Complexes with β-Diketonate Leaving Group Ligands.","Journal of medicinal chemistry","2012","55","11","5326","5336","10.1021/jm3002857","","","0.71073","MoKα","","0.0278","0.0194","","","0.0367","0.0391","","","","","","1.045","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508253","13.6384","0.0005","7.1514","0.0003","19.5985","0.0008","90","","101.048","0.001","90","","1876.09","0.13","100","2","100","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C18 H27 F2 N O5 -","- C18 H27 F2 N O5 -","- C72 H108 F8 N4 O20 -","4","1","","Yu, Wenquan; Gill, Tina; Wang, Lijuan; Du, Yanming; Ye, Hong; Qu, Xiaowang; Guo, Ju-Tao; Cuconati, Andrea; Zhao, Kang; Block, Timothy M.; Xu, Xiaodong; Chang, Jinhong","Design, Synthesis, and Biological Evaluation of N-Alkylated Deoxynojirimycin (DNJ) Derivatives for the Treatment of Dengue Virus Infection.","Journal of medicinal chemistry","2012","55","13","6061","6075","10.1021/jm300171v","","","0.71073","MoKα","","0.0276","0.0263","","","0.0719","0.0729","","","","","","1.061","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508515","13.66","0.003","9.867","0.002","23.937","0.006","90","","98.52","0.005","90","","3190.7","1.2","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10.5 H17 Cl2 N2 O4.5 Pt -","- C10.5 H17 Cl2 N2 O4.5 Pt -","- C84 H136 Cl16 N16 O36 Pt8 -","8","2","","Chin, Chee Fei; Tian, Quan; Setyawati, Magdiel Inggrid; Fang, Wanru; Tan, Emelyn Sue Qing; Leong, David Tai; Ang, Wee Han","Tuning the activity of platinum(IV) anticancer complexes through asymmetric acylation.","Journal of medicinal chemistry","2012","55","17","7571","7582","10.1021/jm300580y","","","0.71073","MoKα","","0.0514","0.0427","","","0.0953","0.0988","","","","","","1.1","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508516","9.242","0.003","10.288","0.003","14.494","0.004","77.219","0.005","84.291","0.004","80.289","0.005","1321.9","0.7","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H20 Cu N2 O2 -","- C22 H20 Cu N2 O2 -","- C66 H60 Cu3 N6 O6 -","3","1.5","","Tardito, Saverio; Barilli, Amelia; Bassanetti, Irene; Tegoni, Matteo; Bussolati, Ovidio; Franchi-Gazzola, Renata; Mucchino, Claudio; Marchi uciano","Copper-dependent cytotoxicity of 8-hydroxyquinoline derivatives correlates with their hydrophobicity and does not require caspase activation.","Journal of medicinal chemistry","2012","55","23","10448","10459","10.1021/jm301053a","","","0.71073","MoKα","","0.095","0.0546","","","0.1273","0.1496","","","","","","1.047","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1508517","22.584","0.0005","7.59176","0.00018","10.5047","0.0003","90","","92.039","0.002","90","","1799.91","0.08","183","2","183","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H22 Fe N2 O2 -","- C23 H22 Fe N2 O2 -","- C92 H88 Fe4 N8 O8 -","4","1","","Patra, Malay; Ingram, Katrin; Pierroz, Vanessa; Ferrari, Stefano; Spingler, Bernhard; Keiser, Jennifer; Gasser, Gilles","Ferrocenyl derivatives of the anthelmintic praziquantel: design, synthesis, and biological evaluation.","Journal of medicinal chemistry","2012","55","20","8790","8798","10.1021/jm301077m","","","0.7107","MoKα","","0.0665","0.0516","","","0.1106","0.1172","","","","","","1.112","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508518","7.455","0.0002","10.3389","0.0002","13.2992","0.0003","72.296","0.002","81.3454","0.0019","78.354","0.002","952.04","0.04","183","2","183","2","","","","","","","","5","P -1","-P 1","2","","","","- C23 H24 Fe N2 O -","- C23 H24 Fe N2 O -","- C46 H48 Fe2 N4 O2 -","2","1","","Patra, Malay; Ingram, Katrin; Pierroz, Vanessa; Ferrari, Stefano; Spingler, Bernhard; Keiser, Jennifer; Gasser, Gilles","Ferrocenyl derivatives of the anthelmintic praziquantel: design, synthesis, and biological evaluation.","Journal of medicinal chemistry","2012","55","20","8790","8798","10.1021/jm301077m","","","0.7107","MoKα","","0.0346","0.0305","","","0.0789","0.0813","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508519","19.7267","0.0007","5.7377","0.0002","36.268","0.0011","90","","90","","90","","4105","0.2","183","2","183","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C25 H26 Fe N2 O2 -","- C25 H26 Fe N2 O2 -","- C200 H208 Fe8 N16 O16 -","8","2","","Patra, Malay; Ingram, Katrin; Pierroz, Vanessa; Ferrari, Stefano; Spingler, Bernhard; Keiser, Jennifer; Gasser, Gilles","Ferrocenyl derivatives of the anthelmintic praziquantel: design, synthesis, and biological evaluation.","Journal of medicinal chemistry","2012","55","20","8790","8798","10.1021/jm301077m","","","0.7107","MoKα","","0.0806","0.0706","","","0.1638","0.1708","","","","","","1.108","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508520","6.1836","0.0002","8.0658","0.0003","15.5374","0.0007","102.217","0.003","92.75","0.003","108.655","0.002","711.98","0.05","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","(OC-6-54)-Dichlorido(N,N-dimethyl-ethane-1,2-diamine)aquamethoxidoplatinum(IV) trifluoroacetate","","- C7 H17 Cl2 F3 N2 O4 Pt -","- C7 H17 Cl2 F3 N2 O4 Pt -","- C14 H34 Cl4 F6 N4 O8 Pt2 -","2","1","","Pichler, Verena; Heffeter, Petra; Valiahdi, Seied M.; Kowol, Christian R.; Egger, Alexander; Berger, Walter; Jakupec, Michael A.; Galanski, Markus; Keppler, Bernhard K.","Unsymmetric Mono- and Dinuclear Platinum(IV) Complexes Featuring an Ethylene Glycol Moiety: Synthesis, Characterization, and Biological Activity.","Journal of medicinal chemistry","2012","55","24","11052","11061","10.1021/jm301645g","","","0.71073","MoKα","","0.0253","0.0228","","","0.0539","0.0548","","","","","","1.067","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508820","8.2185","0.0003","10.0375","0.0004","12.4165","0.0005","67.002","0.003","71.136","0.002","84.577","0.003","891.63","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(OC-6-33)-Dichlorido(ethane-1,2-diamine)bis{(4-methoxy)-4- oxobutanoato}platinum(IV)","","- C12 H22 Cl2 N2 O8 Pt -","- C12 H22 Cl2 N2 O8 Pt -","- C24 H44 Cl4 N4 O16 Pt2 -","2","1","","Varbanov, Hristo P.; Jakupec, Michael A.; Roller, Alexander; Jensen, Frank; Galanski, Markus; Keppler, Bernhard K.","Theoretical Investigations and Density Functional Theory Based Quantitative Structure-Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes.","Journal of medicinal chemistry","2013","56","1","330","344","10.1021/jm3016427","","","0.71073","MoKα","","0.0279","0.0234","","","0.0473","0.0486","","","","","","0.998","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508916","31.372","0.003","7.5677","0.0008","7.9918","0.0009","90","","90","","90","","1897.4","0.3","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C18 H18 Cu N6 S2 -","- C18 H18 Cu N6 S2 -","- C72 H72 Cu4 N24 S8 -","4","0.5","","Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.","In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.","Journal of medicinal chemistry","2013","56","3","722","734","10.1021/jm300938r","","","0.71073","MoKα","","0.0499","0.0363","","","0.0903","0.0963","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508917","15.1825","0.0009","11.7338","0.0006","29.6982","0.0017","90","","100.534","0.004","90","","5201.5","0.5","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C49 H54 Cl2 Cu2 N12 S4 -","- C49 H54 Cl2 Cu2 N12 S4 -","- C196 H216 Cl8 Cu8 N48 S16 -","4","1","","Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.","In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.","Journal of medicinal chemistry","2013","56","3","722","734","10.1021/jm300938r","","","0.71073","MoKα","","0.1208","0.0543","","","0.138","0.1587","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508918","7.58","0.005","12.83","0.005","18.298","0.005","98.489","0.005","99.605","0.005","91.102","0.005","1733.6","1.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H24 Cu N6 S2 -","- C14 H22 Cu N6 S2 -","- C56 H88 Cu4 N24 S8 -","4","2","","Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.","In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.","Journal of medicinal chemistry","2013","56","3","722","734","10.1021/jm300938r","","","0.71073","MoKα","","0.1684","0.0528","","","0.102","0.1362","","","","","","0.954","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511779","20.784","0.005","10.63","0.002","8.5364","0.0019","90","","90.131","0.016","90","","1886","0.7","150","0.2","150","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H26 F2 O4 -","- C21 H26 F2 O4 -","- C84 H104 F8 O16 -","4","1","","Han, Changho; Salyer, Amy E.; Kim, Eun Hoo; Jiang, Xinyi; Jarrard, Rachel E.; Powers, Matthew S.; Kirchhoff, Aaron M.; Salvador, Tolani K.; Chester, Julia A.; Hockerman, Gregory H.; Colby, David A.","Evaluation of Difluoromethyl Ketones as Agonists of the γ-Aminobutyric Acid Type B (GABAB) Receptor.","Journal of medicinal chemistry","2013","56","6","2456","2465","10.1021/jm301805e","","","1.54184","CU-Kα","","0.135","0.105","","","0.244","0.271","","","","","","1.023","","","","has coordinates","288505","2023-12-22","15:12:00",""
"1511977","21.457","0.01","5.787","0.003","29.727","0.015","90","","98.372","0.015","90","","3652","3","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H25 F N O2.5 -","- C21 H25 F N O2.5 -","- C168 H200 F8 N8 O20 -","8","1","","Li, Yan; Wang, Xia; Zhang, Jinming; Deuther-Conrad, Winnie; Xie, Fang; Zhang, Xiaojun; Liu, Jian; Qiao, Jinping; Cui, Mengchao; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei","Synthesis and evaluation of novel (18)F-labeled spirocyclic piperidine derivatives as σ1 receptor ligands for positron emission tomography imaging.","Journal of medicinal chemistry","2013","56","9","3478","3491","10.1021/jm301734g","","","0.71073","MoKα","","0.05","0.0401","","","0.0979","0.1047","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512127","9.942","0.002","11.73","0.002","13.316","0.003","85.63","0.03","81.75","0.03","65.43","0.03","1397.4","0.6","293","2","293","","","","","","","","","8","P -1","-P 1","2","","","","- C29 H29 Cl2 Fe N2 O P Pd -","- C29 H29 Cl2 Fe N2 O P Pd -","- C58 H58 Cl4 Fe2 N4 O2 P2 Pd2 -","2","1","","Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María","Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights","Journal of Medicinal Chemistry","2013","56","14","5806","","10.1021/jm4007615","","","0.71073","MoKα","","0.0666","0.0443","","","0.1154","0.1368","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512128","13.102","0.003","14.328","0.003","15.347","0.003","90","","111.72","0.03","90","","2676.5","1.1","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C25 H22 Cl5 N2 P Pd -","- C25 H22 Cl5 N2 P Pd -","- C100 H88 Cl20 N8 P4 Pd4 -","4","1","","Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María","Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights","Journal of Medicinal Chemistry","2013","56","14","5806","","10.1021/jm4007615","","","0.71073","MoKα","","0.0593","0.0375","","","0.0874","0.098","","","","","","0.954","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512249","8.343","0.005","15.605","0.005","20.06","0.005","90","","95.36","0.005","90","","2600.2","1.9","293","2","293","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C24 H27 Cl Cu N6 O P -","- C24 H27 Cl Cu N6 O P -","- C96 H108 Cl4 Cu4 N24 O4 P4 -","4","1","","Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina","Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.","Journal of medicinal chemistry","2013","56","18","7416","7430","10.1021/jm400965m","","","0.71073","MoKα","","0.0812","0.0657","","","0.1357","0.146","","","","","","1.188","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512250","39.605","0.008","14.234","0.003","11.434","0.002","90","","96.11","0.03","90","","6409","2","150","0.1","150","0.1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C29 H34 Br Cu N9 O2 P -","- C29 H34 Br Cu N9 O2 P -","- C232 H272 Br8 Cu8 N72 O16 P8 -","8","1","","Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina","Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.","Journal of medicinal chemistry","2013","56","18","7416","7430","10.1021/jm400965m","","","1.5418","CuKα","","0.0385","0.032","","","0.0858","0.0891","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513077","8.4083","0.0011","10.1331","0.0014","11.461","0.0013","90","","94.736","0.009","90","","973.2","0.2","293","","293","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C22 H26 O7 -","- C22 H26 O7 -","- C44 H52 O14 -","2","1","","Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Yang, Zhengduo; Wild, Christopher; Ye, Na; Ester, Corbin D.; Xiong, Ailian; White, Mark A.; Shen, Qiang; Zhou, Jia","Oridonin Ring A-Based Diverse Constructions of Enone Functionality: Identification of Novel Dienone Analogues Effective for Highly Aggressive Breast Cancer by Inducing Apoptosis","Journal of Medicinal Chemistry","2013","56","21","8814","","10.1021/jm401248x","","","1.5418","CuKα","","0.033","0.0329","","0.0878","0.0876","0.0878","","","","","","0.9813","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513802","28.087","0.0013","11.9998","0.0006","10.9846","0.0006","90","","90.761","0.002","90","","3701.9","0.3","293","2","293","2","","","","","","","","6","C 1 2 1","C 2y","5","BMS-791325","(4bS,5aR)-12-cyclohexyl-N-(N,N-dimethylsulfamoyl)-3-methoxy-5a-((1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl) -4b,5,5a,6-tetrahydrobenzo[3,4]cyclopropa[5,6]azepino[1,2-a]indole-9-carboxamide","","- C36 H46 Cl N5 O6 S -","- C36 H46 Cl N5 O6 S -","- C144 H184 Cl4 N20 O24 S4 -","4","1","","Gentles, Robert G.; Ding, Min; Bender, John A.; Bergstrom, Carl P.; Grant-Young, Katharine; Hewawasam, Piyasena; Hudyma, Thomas; Martin, Scott; Nickel, Andrew; Regueiro-Ren, Alicia; Tu, Yong; Yang, Zhong; Yeung, Kap-Sun; Zheng, Xiaofan; Chao, Sam; Sun, Jung-Hui; Beno, Brett R.; Camac, Daniel M.; Chang, Chong-Hwan; Gao, Mian; Morin, Paul E.; Sheriff, Steven; Tredup, Jeff; Wan, John; Witmer, Mark R.; Xie, Dianlin; Hanumegowda, Umesh; Knipe, Jay; Mosure, Kathy; Santone, Kenneth S.; Parker, Dawn D.; Zhuo, Xiaoliang; Lemm, Julie; Liu, Mengping; Pelosi, Lenore; Rigat, Karen; Voss, Stacey; Wang, Yi; Wang, Ying-Kai; Colonno, Richard J.; Gao, Min; Roberts, Susan B.; Gao, Qi; Ng, Alicia; Meanwell, Nicholas A.; Kadow, John F.","Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.","Journal of medicinal chemistry","2014","57","5","1855","1879","10.1021/jm4016894","","","0.71073","MoKα","","0.1184","0.0709","","","0.1723","0.2065","","","","","","1.11","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514350","19.716","0.005","23.201","0.006","4.2513","0.001","90","","90","","90","","1944.7","0.8","163","2","163","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C21 H18 Br2 F N3 O -","- C21 H18 Br2 F N3 O -","- C84 H72 Br8 F4 N12 O4 -","4","1","","Naidoo, Jacinth; De Jesus-Cortes, Hector; Huntington, Paula; Estill, Sandi; Morlock, Lorraine K.; Starwalt, Ruth; Mangano, Thomas J.; Williams, Noelle S.; Pieper, Andrew A.; Ready, Joseph M.","Discovery of a Neuroprotective Chemical, (S)-N-(3-(3,6-Dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-6-methoxypyridin-2-amine [(-)-P7C3-S243], with Improved Druglike Properties.","Journal of medicinal chemistry","2014","57","9","3746","3754","10.1021/jm401919s","","","0.71075","MoKα","","0.0542","0.0435","","","0.0931","0.098","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516003","7.1785","0.0005","10.0813","0.0015","17.096","0.002","90","","90","","90","","1237.2","0.2","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H17 N5 O6 -","- C10 H17 N5 O6 -","- C40 H68 N20 O24 -","4","1","","Clinch, Keith; Watt, Derek K.; Dixon, Rachel A.; Baars, Sylvia M.; Gainsford, Graeme J.; Tiwari, Ashish; Schwarz, Günter; Saotome, Yas; Storek, Michael; Belaidi, Abdel A.; Santamaria-Araujo, Jose A","Synthesis of cyclic pyranopterin monophosphate, a biosynthetic intermediate in the molybdenum cofactor pathway.","Journal of medicinal chemistry","2013","56","4","1730","1738","10.1021/jm301855r","","","1.54178","CuKα","","0.0314","0.0283","","","0.072","0.0742","","","","","","1.071","","","","has coordinates","288505","2023-12-22","15:12:00",""
"1516882","7.8201","0.0006","15.7081","0.0011","21.1791","0.0015","90","","90","","90","","2601.6","0.3","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H13 I O2 -","- C14 H13 I O2 -","- C112 H104 I8 O16 -","8","1","","Yang, Yanping; Cui, Mengchao; Zhang, Xiaoyang; Dai, Jiapei; Zhang, Zhiyong; Lin, Chunping; Guo, Yuzhi; Liu, Boli","Radioiodinated Benzyloxybenzene Derivatives: A Class of Flexible Ligands Target to β-Amyloid Plaques in Alzheimer's Brains.","Journal of medicinal chemistry","2014","57","14","6030","6042","10.1021/jm5004396","","","0.71073","MoKα","","0.02","0.0171","","","0.0396","0.0408","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516883","6.1079","0.0012","7.2239","0.0014","28.327","0.005","90","","90","","90","","1249.9","0.4","150","2","150","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C14 H13 I O2 -","- C14 H13 I O2 -","- C56 H52 I4 O8 -","4","1","","Yang, Yanping; Cui, Mengchao; Zhang, Xiaoyang; Dai, Jiapei; Zhang, Zhiyong; Lin, Chunping; Guo, Yuzhi; Liu, Boli","Radioiodinated Benzyloxybenzene Derivatives: A Class of Flexible Ligands Target to β-Amyloid Plaques in Alzheimer's Brains.","Journal of medicinal chemistry","2014","57","14","6030","6042","10.1021/jm5004396","","","0.71073","MoKα","","0.0309","0.0252","","","0.047","0.0494","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517164","9.887","0.002","18.473","0.004","14.002","0.003","90","","104.589","0.003","90","","2474.9","0.9","100","2","100","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C23 H25 Cl F6 N3 O P Ru -","- C23 H25 Cl F6 N3 O P Ru -","- C92 H100 Cl4 F24 N12 O4 P4 Ru4 -","4","1","","Chow, Mun Juinn; Licona, Cynthia; Yuan Qiang Wong, Daniel; Pastorin, Giorgia; Gaiddon, Christian; Ang, Wee Han","Discovery and Investigation of Anticancer Ruthenium-Arene Schiff-Base Complexes via Water-Promoted Combinatorial Three-Component Assembly.","Journal of medicinal chemistry","2014","57","14","6043","6059","10.1021/jm500455p","","","0.71073","MoKα","","0.0823","0.0525","","","0.1214","0.1308","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517245","8.9059","0.0005","11.2218","0.0006","22.076","0.0011","90","","90","","90","","2206.3","0.2","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(OC-6-22)-((1R,2R)-diaminocyclohexane)bis(oxalato)platinum(IV)","","- C16 H28 N4 O10 Pt -","- C16 H28 N4 O10 Pt -","- C64 H112 N16 O40 Pt4 -","4","1","","Varbanov, Hristo P.; Göschl, Simone; Heffeter, Petra; Theiner, Sarah; Roller, Alexander; Jensen, Frank; Jakupec, Michael A.; Berger, Walter; Galanski, Markus; Keppler, Bernhard K.","A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs.","Journal of medicinal chemistry","2014","57","15","6751","6764","10.1021/jm500791c","","","0.71073","MoKα","","0.0552","0.0472","","","0.1056","0.1087","","","","","","1.098","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517246","13.8623","0.0004","8.618","0.0002","18.7397","0.0005","90","","97.841","0.001","90","","2217.81","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(OC-6-22)-ethane-1,2-diamine(3-methylmalonato)platinum(IV)","","- C16 H31 N3 O11 Pt -","- C16 H29 N3 O11 Pt -","- C64 H116 N12 O44 Pt4 -","4","1","","Varbanov, Hristo P.; Göschl, Simone; Heffeter, Petra; Theiner, Sarah; Roller, Alexander; Jensen, Frank; Jakupec, Michael A.; Berger, Walter; Galanski, Markus; Keppler, Bernhard K.","A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs.","Journal of medicinal chemistry","2014","57","15","6751","6764","10.1021/jm500791c","","","0.71073","MoKα","","0.0326","0.0258","","","0.0619","0.0645","","","","","","1.069","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517409","11.012","0.002","11.015","0.002","12.183","0.002","90","","90","","90","","1477.8","0.5","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H23 N O3 -","- C15 H23 N O3 -","- C60 H92 N4 O12 -","4","1","","Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue","Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.","Journal of medicinal chemistry","2014","57","16","7098","7112","10.1021/jm5009456","","","0.71073","MoKα","","0.0541","0.0424","","","0.0801","0.0856","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517410","6.1945","0.0019","10.289","0.002","21.907","0.005","90","","90","","90","","1396.2","0.6","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C15 H20 O3 -","- C15 H20 O3 -","- C60 H80 O12 -","4","1","","Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue","Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.","Journal of medicinal chemistry","2014","57","16","7098","7112","10.1021/jm5009456","","","1.54187","CuKα","","0.0658","0.0618","","","0.1276","0.1322","","","","","","1.007","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517447","43.6636","0.001","43.3688","0.0007","9.2311","0.0002","90","","90","","90","","17480.4","0.6","182","2","182","2","","","","","","","","7","F d d 2","F 2 -2d","43","","","","- C46 H32 F12 N6 O2 P2 Ru -","- C46 H32 F12 N6 O2 P2 Ru -","- C736 H512 F192 N96 O32 P32 Ru16 -","16","1","","Frei, Angelo; Rubbiani, Riccardo; Tubafard, Solmaz; Blacque, Olivier; Anstaett, Philipp; Felgenträger, Ariane; Maisch, Tim; Spiccia, Leone; Gasser, Gilles","Synthesis, Characterization, and Biological Evaluation of New Ru(II) Polypyridyl Photosensitizers for Photodynamic Therapy.","Journal of medicinal chemistry","2014","57","17","7280","7292","10.1021/jm500566f","","","1.5418","CuKα","","0.0802","0.0782","","","0.2093","0.211","","","","","","1.125","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518125","9.9016","0.0002","10.9184","0.0002","19.2975","0.0004","90","","102.826","0.001","90","","2034.19","0.07","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C21 H25 F N6 O3 -","- C21 H25 F N6 O3 -","- C84 H100 F4 N24 O12 -","4","2","","Grillot, Anne-Laure; Le Tiran, Arnaud; Shannon, Dean; Krueger, Elaine; Liao, Yusheng; O'Dowd, Hardwin; Tang, Qing; Ronkin, Steve; Wang, Tiansheng; Waal, Nathan; Li, Pan; Lauffer, David; Sizensky, Emmanuelle; Tanoury, Jerry; Perola, Emanuele; Grossman, Trudy H.; Doyle, Tim; Hanzelka, Brian; Jones, Steven; Dixit, Vaishali; Ewing, Nigel; Liao, Shengkai; Boucher, Brian; Jacobs, Marc; Bennani, Youssef; Charifson, Paul S.","Second-generation antibacterial benzimidazole ureas: discovery of a preclinical candidate with reduced metabolic liability.","Journal of medicinal chemistry","2014","57","21","8792","8816","10.1021/jm500563g","","","1.54178","CuKα","","0.0371","0.0338","","","0.0851","0.0871","","","","","","1.021","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518235","17.9092","0.0013","6.1043","0.0005","17.9815","0.0013","90","","102.833","0.002","90","","1916.7","0.3","120","2","120","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C15 H33 N O5 S -","- C15 H33 N O5 S -","- C60 H132 N4 O20 S4 -","4","1","","Maolanon, Alex R.; Villadsen, Jesper S.; Christensen, Niels J.; Hoeck, Casper; Friis, Tina; Harris, Pernille; Gotfredsen, Charlotte H.; Fristrup, Peter; Olsen, Christian A.","Methyl effect in azumamides provides insight into histone deacetylase inhibition by macrocycles.","Journal of medicinal chemistry","2014","57","22","9644","9657","10.1021/jm501399d","","","0.71073","MoKα","","0.0784","0.0479","","","0.076","0.1118","","","","","","1.186","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518236","6.0994","0.0017","22.475","0.006","11.962","0.004","90","","91.895","0.005","90","","1638.9","0.8","120","2","120","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C13 H27 N O4 S -","- C13 H27 N O4 S -","- C52 H108 N4 O16 S4 -","4","2","","Maolanon, Alex R.; Villadsen, Jesper S.; Christensen, Niels J.; Hoeck, Casper; Friis, Tina; Harris, Pernille; Gotfredsen, Charlotte H.; Fristrup, Peter; Olsen, Christian A.","Methyl effect in azumamides provides insight into histone deacetylase inhibition by macrocycles.","Journal of medicinal chemistry","2014","57","22","9644","9657","10.1021/jm501399d","","","0.71073","MoKα","","0.167","0.0828","","","0.1511","0.189","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518373","37.882","0.0015","10.817","0.0005","17.854","0.0004","90","","108.766","0.002","90","","6927.1","0.5","293","2","293","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C34 H33 Cl F6 N2 O P2 Ru -","- C34 H33 Cl F6 N2 O P2 Ru -","- C272 H264 Cl8 F48 N16 O8 P16 Ru8 -","8","1","","Frik, Malgorzata; Martínez, Alberto; Elie, Benelita T.; Gonzalo, Oscar; Ramírez de Mingo, Daniel; Sanaú, Mercedes; Sánchez-Delgado, Roberto; Sadhukha, Tanmoy; Prabha, Swayam; Ramos, Joe W.; Marzo, Isabel; Contel, María","In vitro and in vivo evaluation of water-soluble iminophosphorane ruthenium(II) compounds. A potential chemotherapeutic agent for triple negative breast cancer.","Journal of medicinal chemistry","2014","57","23","9995","10012","10.1021/jm5012337","","","0.71073","MoKα","","0.1038","0.0545","","","0.1194","0.1467","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518628","5.9315","0.0003","12.1005","0.0005","19.7","0.0008","90","","103.067","0.001","90","","1377.34","0.11","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","Chlorido-(N,N-dimethyl(4-fluoro)benzylamine- κN,κC)(dimethylsulfoxide-κS)platinum(II)","","- C11 H17 Cl F N O Pt S -","- C11 H17 Cl F N O Pt S -","- C44 H68 Cl4 F4 N4 O4 Pt4 S4 -","4","1","","Zamora, Ana; Pérez, Sergio A; Rodríguez, Venancio; Janiak, Christoph; Yellol, Gorakh S.; Ruiz, José","Dual Antitumor and Antiangiogenic Activity of Organoplatinum(II) Complexes.","Journal of medicinal chemistry","2015","58","3","1320","1336","10.1021/jm501662b","","","0.71073","MoKα","","0.0236","0.0217","","","0.0526","0.0533","","","","","","1.126","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518629","17.3951","0.0008","14.9557","0.0007","11.9109","0.0005","90","","98.576","0.002","90","","3064","0.2","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","Chlorido-(N,N-dimethyl(4-methoxy)benzylamine- κN,κC)-tris(4-trifluoromethylphenyl)phosphane-platinum(II)","","- C31 H26 Cl F9 N O P Pt -","- C31 H26 Cl F9 N O P Pt -","- C124 H104 Cl4 F36 N4 O4 P4 Pt4 -","4","1","","Zamora, Ana; Pérez, Sergio A; Rodríguez, Venancio; Janiak, Christoph; Yellol, Gorakh S.; Ruiz, José","Dual Antitumor and Antiangiogenic Activity of Organoplatinum(II) Complexes.","Journal of medicinal chemistry","2015","58","3","1320","1336","10.1021/jm501662b","","","0.71073","MoKα","","0.0206","0.0185","","","0.0409","0.0418","","","","","","1.084","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518891","9.29143","0.00017","10.36338","0.00019","14.7858","0.0003","90","","90","","90","","1423.73","0.05","173","","173","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C16 H15 N O2 S -","- C16 H15 N O2 S -","- C64 H60 N4 O8 S4 -","4","1","","Yoneda, Tetsuya; Tabata, Hidetsugu; Tasaka, Tomohiko Tasaka; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki","N-Benzoyl-1,5-benzothiazepine and Its S-Oxide as Vasopres-sin Receptor Ligands: Insight into the Active Stereochemistry around the 7-Membered Ring.","Journal of medicinal chemistry","2015","","","150324093458001","","10.1021/acs.jmedchem.5b00289","","","1.54187","CuKα","","","0.0308","","","","0.0468","","","","","","1.174","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1519611","7.3545","0.001","7.3545","0.001","27.835","0.006","90","","90","","90","","1505.6","0.4","293","2","293","2","","","","","","","","5","P 43","P 4cw","78","","","","- C12 H15 F N6 O4 -","- C12 H15 F N6 O4 -","- C48 H60 F4 N24 O16 -","4","1","","Yang, Qinghua; Kang, Jinfeng; Zheng, Liyun; Wang, Xue-Jun; Wan, Na; Wu, Jie; Qiao, Yan; Niu, Pengfei; Wang, Sheng-Qi; Peng, Youmei; Wang, Qingduan; Yu, Wenquan; Chang, Junbiao","Synthesis and biological evaluation of 4-substituted fluoronucleoside analogs for the treatment of hepatitis B virus infection.","Journal of medicinal chemistry","2015","58","9","3693","3703","10.1021/jm5012963","","","0.71073","MoKα","","0.0498","0.045","","","0.1359","0.1465","","","","","","0.513","","","","has coordinates","138258","2020-10-21","18:00:00",""
"1520062","9.2489","0.0003","12.1579","0.0004","18.0824","0.0006","82.455","0.002","82.843","0.002","81.221","0.002","1980.72","0.11","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C40 H23 F12 N14 O0.5 P2 Ru -","- C40 H23 F12 N14 O0.5 P2 Ru -","- C80 H46 F24 N28 O P4 Ru2 -","2","1","","Cloonan, Suzanne M.; Elmes, Robert B. P.; Erby, MariaLuisa; Bright, Sandra A.; Poynton, Fergus E.; Nolan, Derek E.; Quinn, Susan J.; Gunnlaugsson, Thorfinnur; Williams, D. Clive","Detailed Biological Profiling of a Photoactivated and Apoptosis Inducing pdppz Ruthenium(II) Polypyridyl Complex in Cancer Cells.","Journal of medicinal chemistry","2015","58","11","4494","4505","10.1021/acs.jmedchem.5b00451","","","1.54178","CuKα","","0.0483","0.0451","","","0.116","0.1185","","","","","","1.049","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1520217","11.4867","0.0005","12.742","0.0005","20.9942","0.0009","90","","90","","90","","3072.8","0.2","100","","100","","","","","","","","Synthesized by the authors. See text","4","P 21 21 21","P 2ac 2ab","19","","","","- C33 H38 N4 O6 -","- C33 H38 N4 O6 -","- C132 H152 N16 O24 -","4","1","","Dufour-Gallant, Julien; Chatenet, David; Lubell, William D.","De Novo Conception of Small Molecule Modulators Based on Endogenous Peptide Ligands: Pyrrolodiazepin-2-one γ-Turn Mimics That Differentially Modulate Urotensin II Receptor-Mediated Vasoconstriction ex Vivo.","Journal of medicinal chemistry","2015","58","11","4624","4637","10.1021/acs.jmedchem.5b00162","","","1.54178","CuKα","","0.0936","0.0876","","","0.2551","0.2597","","","","","","1.181","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"1529317","8.499","","8.394","","11.73","","90","","104.19","","90","","811.292","","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H14 I N5 -","- C16 H14 I N5 -","- C32 H28 I2 N10 -","2","1","","Scheuermann, Thomas H.; Stroud, Daniel; Sleet, Christopher E.; Bayeh, Liela; Shokri, Cameron; Wang, Hanzhi; Caldwell, Charles G.; Longgood, Jamie; MacMillan, John B.; Bruick, Richard K.; Gardner, Kevin H.; Tambar, Uttam K.","Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible Factor-2.","Journal of medicinal chemistry","2015","58","15","5930","5941","10.1021/acs.jmedchem.5b00529","","","1.5418","CuKα","","0.0654","0.0613","","","0.1525","0.164","","","","","","1.217","","","","has coordinates","154669","2020-10-21","18:00:00",""
"1529429","8.511","0.004","11.945","0.006","14.173","0.007","90","","90","","90","","1440.9","1.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H17 F3 O3 -","- C15 H17 F3 O3 -","- C60 H68 F12 O12 -","4","1","","Yang, Zhong-Jin; Ge, Wei-Zhi; Li, Qiu-Ying; Lu, Yaxin; Gong, Jian-Miao; Kuang, Bei-Jia; Xi, Xiaonan; Wu, Haiting; Zhang, Quan; Chen, Yue","Syntheses and Biological Evaluation of Costunolide, Parthenolide, and Their Fluorinated Analogues.","Journal of medicinal chemistry","2015","58","17","7007","7020","10.1021/acs.jmedchem.5b00915","","","1.54187","CuKα","","0.0268","0.0254","","","0.0657","0.0667","","","","","","1.04","","","","has coordinates","160541","2020-10-21","18:00:00",""
"1529467","15.885","0.004","7.4464","0.0016","25.627","0.006","90","","104.762","0.004","90","","2931.3","1.2","153","2","153","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 N3 -","- C18 H15 N3 -","- C144 H120 N24 -","8","2","","Fu, Hualong; Cui, Mengchao; Zhao, Liu; Tu, Peiyu; Zhou, Kaixiang; Dai, Jiapei; Liu, Boli","Highly Sensitive Near-Infrared Fluorophores for in Vivo Detection of Amyloid-β Plaques in Alzheimer's Disease.","Journal of medicinal chemistry","2015","58","17","6972","6983","10.1021/acs.jmedchem.5b00861","","","0.71073","MoKα","","0.0948","0.0563","","","0.1252","0.1386","","","","","","1","","","","has coordinates","198632","2020-10-21","18:00:00",""
"1529468","17.171","0.005","7.611","0.002","25.394","0.008","90","","95.737","0.004","90","","3302.1","1.7","153","2","153","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 N3 -","- C20 H17 N3 -","- C160 H136 N24 -","8","2","","Fu, Hualong; Cui, Mengchao; Zhao, Liu; Tu, Peiyu; Zhou, Kaixiang; Dai, Jiapei; Liu, Boli","Highly Sensitive Near-Infrared Fluorophores for in Vivo Detection of Amyloid-β Plaques in Alzheimer's Disease.","Journal of medicinal chemistry","2015","58","17","6972","6983","10.1021/acs.jmedchem.5b00861","","","0.71073","MoKα","","0.116","0.0789","","","0.1788","0.2019","","","","","","0.999","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1533374","11.3662","0.0009","17.1523","0.0013","15.528","0.0015","90","","111.111","0.002","90","","2824.1","0.4","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","Chlorido-(pentamethylcyclopentadienyl)- (N-n-butyl-(para-trifluoromethylphenyl)(methylester)benzimidazol-κN,C)iridium(II)","","- C30 H33 Cl F3 Ir N2 O2 -","- C30 H33 Cl F3 Ir N2 O2 -","- C120 H132 Cl4 F12 Ir4 N8 O8 -","4","1","","Yellol, Jyoti; Pérez, Sergio A; Buceta, Alicia; Yellol, Gorakh; Donaire, Antonio; Szumlas, Piotr; Bednarski, Patrick J.; Makhloufi, Gamall; Janiak, Christoph; Espinosa, Arturo; Ruiz, José","Novel C,N-Cyclometalated Benzimidazole Ruthenium(II) and Iridium(III) Complexes as Antitumor and Antiangiogenic Agents: A Structure-Activity Relationship Study.","Journal of medicinal chemistry","2015","58","18","7310","7327","10.1021/acs.jmedchem.5b01194","","","0.71073","MoKα","","0.1275","0.1147","","","0.2639","0.2721","","","","","","1.13","","","","has coordinates","159608","2020-10-21","18:00:00",""
"1533375","12.5656","0.0006","17.1429","0.0008","13.9971","0.0007","90","","108.785","0.002","90","","2854.5","0.2","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Chlorido-(1-methyl-4-isopropyl-benzene)- (N-n-butyl-(para-trifluoromethylphenyl)(methylester)benzimidazol-κN,C)ruthenium(II)","","- C30 H32 Cl F3 N2 O2 Ru -","- C30 H32 Cl F3 N2 O2 Ru -","- C120 H128 Cl4 F12 N8 O8 Ru4 -","4","1","","Yellol, Jyoti; Pérez, Sergio A; Buceta, Alicia; Yellol, Gorakh; Donaire, Antonio; Szumlas, Piotr; Bednarski, Patrick J.; Makhloufi, Gamall; Janiak, Christoph; Espinosa, Arturo; Ruiz, José","Novel C,N-Cyclometalated Benzimidazole Ruthenium(II) and Iridium(III) Complexes as Antitumor and Antiangiogenic Agents: A Structure-Activity Relationship Study.","Journal of medicinal chemistry","2015","58","18","7310","7327","10.1021/acs.jmedchem.5b01194","","","0.71073","MoKα","","0.0565","0.0316","","","0.0623","0.0696","","","","","","1.013","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1542365","5.7185","0.0004","11.8378","0.0011","13.7061","0.0014","79.111","0.004","86.121","0.004","80.29","0.003","897.45","0.14","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H17 F O3 S -","- C22 H17 F O3 S -","- C44 H34 F2 O6 S2 -","2","1","","Xiong, Rui; Patel, Hitisha K.; Gutgesell, Lauren M.; Zhao, Jiong; Delgado-Rivera, Loruhama; Pham, Thao N. D.; Zhao, Huiping; Carlson, Kathryn; Martin, Teresa; Katzenellenbogen, John A.; Moore, Terry W.; Tonetti, Debra A.; Thatcher, Gregory R. J.","Selective Human Estrogen Receptor Partial Agonists (ShERPAs) for Tamoxifen-Resistant Breast Cancer.","Journal of medicinal chemistry","2016","59","1","219","237","10.1021/acs.jmedchem.5b01276","","","0.71073","MoKα","","0.0339","0.0298","","","0.0756","0.0789","","","","","","1.042","","","","has coordinates","175692","2020-10-21","18:00:00",""
"1542627","9.569","0.002","9.937","0.003","12.748","0.003","89.068","0.005","68.454","0.005","84.701","0.005","1122.4","0.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C23 H25 N2 O6 Re -","- C23 H25 N2 O6 Re -","- C46 H50 N4 O12 Re2 -","2","1","","Li, Dan; Chen, Yuanyuan; Wang, Xia; Deuther-Conrad, Winnie; Chen, Xin; Jia, Bing; Dong, Chengyan; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei","(99m)Tc-Cyclopentadienyl Tricarbonyl Chelate-Labeled Compounds as Selective Sigma-2 Receptor Ligands for Tumor Imaging.","Journal of medicinal chemistry","2016","59","3","934","946","10.1021/acs.jmedchem.5b01378","","","0.71073","MoKα","","0.0364","0.0311","","","0.0719","0.0748","","","","","","1.059","","","","has coordinates","177212","2020-10-21","18:00:00",""
"1545873","10.8556","0.0016","8.4638","0.0013","17.443","0.003","90","","96.664","0.004","90","","1591.8","0.4","102","2","102","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C29 H35 N5 O5 S4 -","- C29 H35 N5 O5 S4 -","- C58 H70 N10 O10 S8 -","2","1","","Antczak, Monika I.; Zhang, Yongyou; Wang, Changguang; Doran, Jennifer; Naidoo, Jacinth; Voruganti, Sukesh; Williams, Noelle S.; Markowitz, Sanford D.; Ready, Joseph M.","Inhibitors of 15-Prostaglandin Dehydrogenase to Potentiate Tissue Repair.","Journal of medicinal chemistry","2017","","","","","10.1021/acs.jmedchem.7b00271","","","0.71073","MoKα","","0.0944","0.0683","","","0.173","0.1928","","","","","","1.082","","","","has coordinates,has disorder","195759","2020-10-21","18:00:00",""
"1545900","5.4583","0.0003","10.396","0.0006","19.0896","0.001","90","","98.026","0.006","90","","1072.62","0.1","293","2","293.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H31 N O2 -","- C25 H31 N O2 -","- C50 H62 N2 O4 -","2","1","","Qin, Linlin; Ren, Lei; Wan, Songlin; Liu, Guoliang; Luo, Xinfeng; Liu, Zhenhong; Li, Fangqiong; Yu, Yan; Liu, Jianyu; Wei, Yonggang","Design, Synthesis, and Evaluation of Novel 2,6-Disubstituted Phenol Derivatives as General Anesthetics.","Journal of medicinal chemistry","2017","60","9","3606","3617","10.1021/acs.jmedchem.7b00254","","x-ray","0.71073","MoKα","","0.0727","0.0509","","","0.1075","0.1217","","","","","","1.054","","","","has coordinates","197450","2020-10-21","18:00:00",""
"1545901","6.1077","0.0007","15.287","0.002","21.901","0.002","90","","90","","90","","2044.9","0.4","293","2","293.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C22 H28 O4 -","- C22 H28 O4 -","- C88 H112 O16 -","4","1","","Zhang, Chen; Li, Fangqiong; Yu, Yan; Huang, Anbang; He, Ping; Lei, Ming; Wang, Jianmin; Huang, Longbin; Liu, Zhenhong; Liu, Jianyu; Wei, Yonggang","Design, Synthesis, and Evaluation of a Series of Novel Benzocyclobutene Derivatives as General Anesthetics.","Journal of medicinal chemistry","2017","","","","","10.1021/acs.jmedchem.7b00253","","x-ray","0.71073","MoKα","","0.109","0.072","","","0.1654","0.201","","","","","","1.045","","","","has coordinates","195873","2020-10-21","18:00:00",""
"1545902","10.0156","0.0008","6.613","0.0005","15.9543","0.0011","90","","91.121","0.007","90","","1056.5","0.14","293","2","293.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H27 N O4 -","- C23 H27 N O4 -","- C46 H54 N2 O8 -","2","1","","Zhang, Chen; Li, Fangqiong; Yu, Yan; Huang, Anbang; He, Ping; Lei, Ming; Wang, Jianmin; Huang, Longbin; Liu, Zhenhong; Liu, Jianyu; Wei, Yonggang","Design, Synthesis, and Evaluation of a Series of Novel Benzocyclobutene Derivatives as General Anesthetics.","Journal of medicinal chemistry","2017","","","","","10.1021/acs.jmedchem.7b00253","","x-ray","0.71073","MoKα","","0.0679","0.0484","","","0.1005","0.1124","","","","","","1.076","","","","has coordinates","195874","2020-10-21","18:00:00",""
"1545922","9.0661","0.0008","10.4931","0.0009","34.221","0.003","90","","90","","90","","3255.5","0.5","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C37 H39 N O5 -","- C37 H39 N O5 -","- C148 H156 N4 O20 -","4","1","","Tan, Liang; Tao, Yunliang; Wang, Ting; Zou, Feng; Zhang, Shuhua; Kou, Qunhuan; Niu, Ao; Chen, Qian; Chu, Wenjing; Chen, Xiaoyan; Wang, Haidong; Yang, Yushe","Discovery of Novel Pyridone-Conjugated Monosulfactams as Potent and Broad-Spectrum Antibiotics for Multidrug-Resistant Gram-Negative Infections.","Journal of medicinal chemistry","2017","60","7","2669","2684","10.1021/acs.jmedchem.6b01261","","","1.54178","CuKα","","0.099","0.0937","","","0.2667","0.2754","","","","","","1.199","","","","has coordinates","196011","2020-10-21","18:00:00",""
"1546199","12.237","0.0002","12.4525","0.0002","13.7714","0.0003","90","","90","","90","","2098.5","0.07","173","","173","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H24 N2 O3 -","- C25 H24 N2 O3 -","- C100 H96 N8 O12 -","4","1","","Tabata, Hidetsugu; Yoneda, Tetsuya; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki","Tolvaptan-Type Vasopressin Receptor Ligands: Important Role of Axial Chirality in the Active Form.","Journal of medicinal chemistry","2017","60","10","4503","4509","10.1021/acs.jmedchem.7b00422","","","1.54187","CuKα","","0.033","0.0311","","","0.0995","0.1026","","","","","","0.904","","","","has coordinates","197313","2020-10-21","18:00:00",""
"1546508","10.0992","0.0003","20.5006","0.0007","13.57","0.0005","90","","90.2639","0.0005","90","","2809.5","0.16","193","2","193","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C31 H32 N6 Ni O3 -","- C31 H32 N6 Ni O3 -","- C124 H128 N24 Ni4 O12 -","4","2","","McKinnie, Shaun M. K.; Wang, Wang; Fischer, Conrad; McDonald, Tyler; Kalin, Kevin R.; Iturrioz, Xavier; Llorens-Cortes, Catherine; Oudit, Gavin Y.; Vederas, John C.","Synthetic Modification within the ""RPRL"" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation.","Journal of medicinal chemistry","2017","60","14","6408","6427","10.1021/acs.jmedchem.7b00723","","","0.71073","MoKα","","0.0478","0.0364","","","0.0759","0.081","","","","","","1.032","","","","has coordinates","200673","2020-10-21","18:00:00",""
"1546982","11.1064","0.0003","21.5351","0.0006","12.1674","0.0003","90","","105.031","0.0009","90","","2810.6","0.13","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C32 H35 N3 Ni O3 -","- C32 H35 N3 Ni O3 -","- C128 H140 N12 Ni4 O12 -","4","2","","McKinnie, Shaun M. K.; Wang, Wang; Fischer, Conrad; McDonald, Tyler; Kalin, Kevin R.; Iturrioz, Xavier; Llorens-Cortes, Catherine; Oudit, Gavin Y.; Vederas, John C.","Synthetic Modification within the ""RPRL"" Region of Apelin Peptides: Impact on Cardiovascular Activity and Stability to Neprilysin and Plasma Degradation.","Journal of medicinal chemistry","2017","60","14","6408","6427","10.1021/acs.jmedchem.7b00723","","","1.54178","CuKα","","0.0213","0.0212","","","0.0573","0.0574","","","","","","1.028","","","","has coordinates","200442","2020-10-21","18:00:00",""
"1547325","9.6462","0.0003","11.3462","0.0003","34.2707","0.001","81.024","0.002","83.266","0.002","65.585","0.002","3367.79","0.18","200","1","200","1","","","","","","","","5","P -1","-P 1","2","","","","- C35.5 H41 Fe N O7 -","- C35.5 H41 Fe N O7 -","- C142 H164 Fe4 N4 O28 -","4","2","","Pigeon, Pascal; Wang, Yong; Top, Siden; Najlaoui, Feten; Garcia Alvarez, Maria Concepcion; Bignon, Jérôme; McGlinchey, Michael J.; Jaouen, Gérard","A New Series of Succinimido-ferrociphenols and Related Heterocyclic Species Induce Strong Antiproliferative Effects, Especially against Ovarian Cancer Cells Resistant to Cisplatin.","Journal of medicinal chemistry","2017","60","20","8358","8368","10.1021/acs.jmedchem.7b00743","","","1.54178","CuKα","","0.0378","0.0332","","","0.0868","0.0895","","","","","","1.028","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1547327","11.7418","0.0003","16.8025","0.0005","13.8536","0.0004","90","","112.354","0.002","90","","2527.8","0.13","200","1","200","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C31 H29 Fe N O4 -","- C31 H29 Fe N O4 -","- C124 H116 Fe4 N4 O16 -","4","1","","Pigeon, Pascal; Wang, Yong; Top, Siden; Najlaoui, Feten; Garcia Alvarez, Maria Concepcion; Bignon, Jérôme; McGlinchey, Michael J.; Jaouen, Gérard","A New Series of Succinimido-ferrociphenols and Related Heterocyclic Species Induce Strong Antiproliferative Effects, Especially against Ovarian Cancer Cells Resistant to Cisplatin.","Journal of medicinal chemistry","2017","60","20","8358","8368","10.1021/acs.jmedchem.7b00743","","","1.54178","CuKα","","0.0393","0.0344","","","0.0847","0.0879","","","","","","1.035","","","","has coordinates","202667","2020-10-21","18:00:00",""
"1547519","12.1734","0.0005","11.7178","0.0004","15.5279","0.0006","90","","110.903","0.002","90","","2069.21","0.14","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C38 H39 F2 N5 O3 -","- C38 H39 F2 N5 O3 -","- C76 H78 F4 N10 O6 -","2","1","","Jiang, Yan; Zhuang, Chunlin; Chen, Long; Lu, Junjie; Dong, Guoqiang; Miao, Zhenyuan; Zhang, Wannian; Li, Jian; Sheng, Chunquan","Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors.","Journal of medicinal chemistry","2017","60","22","9400","9406","10.1021/acs.jmedchem.7b01243","","","1.54178","CuKα","","0.0962","0.0881","","","0.2507","0.2672","","","","","","1.089","","","","has coordinates","203986","2020-10-21","18:00:00",""
"1548826","10.3211","0.0004","19.696","0.0007","21.463","0.0009","90","","90","","90","","4363.1","0.3","296","2","296","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C21 H17 Br F3 N3 O3 -","- C21 H17 Br F3 N3 O3 -","- C168 H136 Br8 F24 N24 O24 -","8","2","","Shi, Jun; Gu, Zhengxiang; Jurica, Elizabeth Anne; Wu, Ximao; Haque, Lauren E.; Williams, Kristin N.; Hernandez, Andres S.; Hong, Zhenqiu; Gao, Qi; Dabros, Marta; Davulcu, Akin H.; Mathur, Arvind; Rampulla, Richard A.; Gupta, Arun Kumar; Jayaram, Ramya; Apedo, Atsu; Moore, Douglas B.; Liu, Heng; Kunselman, Lori K.; Brady, Edward J.; Wilkes, Jason J.; Zinker, Bradley A.; Cai, Hong; Shu, Yue-Zhong; Sun, Qin; Dierks, Elizabeth A.; Foster, Kimberly A.; Xu, Carrie; Wang, Tao; Panemangalore, Reshma; Cvijic, Mary Ellen; Xie, Chunshan; Cao, Gary G.; Zhou, Min; Krupinski, John; Whaley, Jean M.; Robl, Jeffrey A.; Ewing, William R.; Ellsworth, Bruce Alan","Discovery of Potent and Orally Bioavailable Dihydropyrazole GPR40 Agonists.","Journal of medicinal chemistry","2018","","","","","10.1021/acs.jmedchem.7b00982","","","1.54178","CuKα","","0.0644","0.0493","","","0.1275","0.1396","","","","","","1.035","","","","has coordinates,has disorder","205806","2020-10-21","18:00:00",""
"1548835","12.8609","0.0017","16.719","0.002","8.987","0.0012","90","","99.434","0.003","90","","1906.3","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H23 N O4 -","- C23 H23 N O4 -","- C92 H92 N4 O16 -","4","1","","Zhang, Wei; Lun, Shichun; Wang, Shu-Huan; Jiang, Xing-Wu; Yang, Fan; Tang, Jie; Manson, Abigail L.; Earl, Ashlee M.; Gunosewoyo, Hendra; Bishai, William R.; Yu, Li-Fang","Identification of Novel Coumestan Derivatives as Polyketide Synthase 13 Inhibitors against Mycobacterium tuberculosis.","Journal of medicinal chemistry","2018","","","","","10.1021/acs.jmedchem.7b01319","","","0.71073","MoKα","","0.0802","0.0531","","","0.1273","0.1439","","","","","","1.048","","","","has coordinates,has disorder","205920","2020-10-21","18:00:00",""
"1552487","17.147","0.0003","12.1241","0.0002","21.6325","0.0004","90","","97.3465","0.0007","90","","4460.3","0.14","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2,6-difluoro-4-({2-fluoro-6-({methyl(isopropyl)amino}methyl)benzyl}amino)- N-(1,3-thiazol-4-yl)benzenesulfonamide","","- C21 H23 F3 N4 O2 S2 -","- C21 H23 F3 N4 O2 S2 -","- C168 H184 F24 N32 O16 S16 -","8","2","","Focken, Thilo; Burford, Kristen; Grimwood, Michael E.; Zenova, Alla; Andrez, Jean-Christophe; Gong, Wei; Wilson, Michael; Taron, Matt; Decker, Shannon; Lofstrand, Verner; Chowdhury, Sultan; Shuart, Noah; Lin, Sophia; Goodchild, Samuel J.; Young, Clint; Soriano, Maegan; Tari, Parisa K.; Waldbrook, Matthew; Nelkenbrecher, Karen; Kwan, Rainbow; Lindgren, Andrea; de Boer, Gina; Lee, Stephanie; Sojo, Luis; DeVita, Robert J.; Cohen, Charles J.; Wesolowski, Steven S.; Johnson, Jr, J P; Dehnhardt, Christoph M.; Empfield, James R.","Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective Na<sub>V</sub>1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy.","Journal of medicinal chemistry","2019","","","","","10.1021/acs.jmedchem.9b01032","","","1.54178","CuKα","","0.0324","0.0306","","","0.0826","0.0845","","","","","","1.023","","","","has coordinates,has disorder","219591","2020-10-21","18:00:00",""
"1552488","12.3726","0.0007","11.22","0.0006","10.9487","0.0006","90","","99.0665","0.0008","90","","1500.92","0.14","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H15 N3 O5 S -","- C13 H15 N3 O5 S -","- C52 H60 N12 O20 S4 -","4","1","","Shao, Xuwei; AbdelKhalek, Ahmed; Abutaleb, Nader S.; Velagapudi, Uday Kiran; Yoganathan, Sabesan; Seleem, Mohamed N.; Talele, Tanaji T.","Chemical Space Exploration around Thieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one Scaffold Led to a Novel Class of Highly Active <i>Clostridium difficile</i> Inhibitors.","Journal of medicinal chemistry","2019","","","","","10.1021/acs.jmedchem.9b01198","","","0.71073","MoKα","","0.0388","0.0345","","","0.0941","0.0971","","","","","","1.055","","","","has coordinates","219592","2020-10-21","18:00:00",""
"1552489","5.0591","0.0001","10.9615","0.0002","13.2","0.0003","103.037","0.0011","90.846","0.0009","90.3108","0.001","713.03","0.03","100","2","100","2","","","","","","","","5","P 1","P 1","1","","","","- C26 H30 F3 N7 O9 -","- C26 H30 F3 N7 O9 -","- C26 H30 F3 N7 O9 -","1","1","","Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.","High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).","Journal of medicinal chemistry","2019","","","","","10.1021/acs.jmedchem.9b01238","","","1.54178","CuKα","","0.0276","0.0273","","","0.0731","0.0734","","","","","","1.025","","","","has coordinates,has disorder","219593","2020-10-21","18:00:00",""
"1552490","5.7618","0.0001","19.4824","0.0004","11.8204","0.0002","90","","90.0232","0.0011","90","","1326.88","0.04","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C13 H18 O4 -","- C13 H18 O4 -","- C52 H72 O16 -","4","2","","Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.","High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).","Journal of medicinal chemistry","2019","","","","","10.1021/acs.jmedchem.9b01238","","","1.54178","CuKα","","0.0258","0.0256","","","0.0636","0.0638","","","","","","1.058","","","","has coordinates","219594","2020-10-21","18:00:00",""
"1552491","5.7488","0.0001","9.3963","0.0002","27.2172","0.0007","90","","90","","90","","1470.2","0.06","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C14 H22 O5 -","- C14.003 H22.006 O5.001 -","- C56.012 H88.024 O20.004 -","4","1","","Policarpo, Rocco L.; Decultot, Ludovic; May, Elizabeth; Kuzmič, Petr; Carlson, Samuel; Huang, Danny; Chu, Vincent; Wright, Brandon A.; Dhakshinamoorthy, Saravanakumar; Kannt, Aimo; Rani, Shilpa; Dittakavi, Sreekanth; Panarese, Joseph D.; Gaudet, Rachelle; Shair, Matthew D.","High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide <i>N</i>-Methyltransferase (NNMT).","Journal of medicinal chemistry","2019","","","","","10.1021/acs.jmedchem.9b01238","","","1.54178","CuKα","","0.0402","0.0396","","","0.106","0.1066","","","","","","1.085","","","","has coordinates,has disorder","219595","2020-10-21","18:00:00",""
"1552558","8.6537","0.0003","8.8678","0.0003","16.7811","0.0008","77.756","0.004","82.545","0.004","68.655","0.003","1170.2","0.08","150.01","0.1","150.01","0.1","","","","","","","","4","P 1","P 1","1","","BGB-3111","","- C27 H29 N5 O3 -","- C27 H29 N5 O3 -","- C54 H58 N10 O6 -","2","2","","Guo, Yunhang; Liu, Ye; Hu, Nan; Yu, Desheng; Zhou, Changyou; Shi, Gongyin; Zhang, Bo; Wei, Min; Liu, Junhua; Luo, Lusong; Tang, Zhiyu; Song, Huipeng; Guo, Yin; Liu, Xuesong; Su, Dan; Zhang, Shuo; Song, Xiaomin; Zhou, Xing; Hong, Yuan; Chen, Shuaishuai; Cheng, Zhenzhen; Young, Steve; Wei, Qiang; Wang, Haisheng; Wang, Qiuwen; Lv, Lei; Wang, Fan; Xu, Haipeng; Sun, Hanzi; Xing, Haimei; Li, Na; Zhang, Wei; Wang, Zhongbo; Liu, Guodong; Sun, Zhijian; Zhou, Dongping; Li, Wei; Liu, Libin; Wang, Lai; Wang, Zhiwei","Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.","Journal of medicinal chemistry","2019","62","17","7923","7940","10.1021/acs.jmedchem.9b00687","","x-ray","1.54178","CuKα","","0.0293","0.0288","","","0.0786","0.0789","","","","","","1.031","","","","has coordinates,has disorder","222068","2020-10-21","18:00:00",""
"1552559","7.513","0.013","13.49","0.02","32.45","0.06","90","","90","","90","","3289","10","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C19 H12 Br N O4 -","- C19 H12 Br N O4 -","- C152 H96 Br8 N8 O32 -","8","1","","Kundu, Tania; Bhattacharjee, Bharati; Hazra, Subhenjit; Ghosh, Arnab K.; Bandyopadhyay, Debasish; Pramanik, Animesh","Synthesis and Biological Assessment of Pyrrolobenzoxazine Scaffold as a Potent Antioxidant.","Journal of medicinal chemistry","2019","62","13","6315","6329","10.1021/acs.jmedchem.9b00717","","","0.71073","MoKα","","0.0962","0.0469","","","0.088","0.1001","","","","","","1.009","","","","has coordinates","222069","2020-10-21","18:00:00",""
"1552560","6.6465","0.0002","6.6465","0.0002","43.3632","0.0014","90","","90","","120","","1658.97","0.09","295.71","0.13","295.71","0.13","","","","","","","","5","P 32 2 1","P 32 2""","154","","","","- C10 H13 F N2 O5 -","- C10 H13 F N2 O5 -","- C60 H78 F6 N12 O30 -","6","1","","Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin","Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.","Journal of medicinal chemistry","2019","62","13","6346","6362","10.1021/acs.jmedchem.9b00781","","x-ray","1.54184","CuKα","","0.0337","0.0309","","","0.0758","0.0779","","","","","","1.062","","","","has coordinates","222070","2020-10-21","18:00:00",""
"1552561","10.20373","0.00008","6.97368","0.00006","18.69692","0.00015","90","","96.8278","0.0007","90","","1320.99","0.019","99.9","0.5","99.9","0.5","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C11 H16 F2 N5 O4.5 -","- C11 H16 F2 N5 O4.5 -","- C44 H64 F8 N20 O18 -","4","2","","Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin","Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.","Journal of medicinal chemistry","2019","62","13","6346","6362","10.1021/acs.jmedchem.9b00781","","x-ray","1.54184","CuKα","","0.0246","0.0241","","","0.0655","0.0659","","","","","","1.027","","","","has coordinates","222071","2020-10-21","18:00:00",""
"1552562","5.8735","0.0002","13.5166","0.0005","14.1374","0.0005","90","","90","","90","","1122.36","0.07","293.55","0.1","293.55","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C10 H12 F2 N2 O5 -","- C10 H12 F2 N2 O5 -","- C40 H48 F8 N8 O20 -","4","1","","Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin","Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.","Journal of medicinal chemistry","2019","62","13","6346","6362","10.1021/acs.jmedchem.9b00781","","x-ray","1.54184","CuKα","","0.0318","0.0307","","","0.0803","0.0813","","","","","","1.0649","","","","has coordinates","222072","2020-10-21","18:00:00",""
"1552563","13.4535","0.0008","16.0914","0.0011","19.2715","0.0011","111.899","0.002","93.037","0.002","111.657","0.002","3508.7","0.4","150","2","150.15","","","","","","","","","7","P -1","-P 1","2","","","","- C36 H22 F6 Ir N6 P S2 -","- C36 H22 F6 Ir N6 P S2 -","- C144 H88 F24 Ir4 N24 P4 S8 -","4","2","","Cao, Jian-Jun; Zheng, Yue; Wu, Xiao-Wen; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Ji, Liang-Nian; Mao, Zong-Wan","Anticancer Cyclometalated Iridium(III) Complexes with Planar Ligands: Mitochondrial DNA Damage and Metabolism Disturbance.","Journal of medicinal chemistry","2019","62","7","3311","3322","10.1021/acs.jmedchem.8b01704","","","0.71073","MoKα","","0.1033","0.0681","","","0.1699","0.1937","","","","","","1.057","","","","has coordinates","274176","2022-03-31","10:10:26",""
"1552564","5.3744","0.0004","13.834","0.001","28.1059","0.0019","90","","90","","90","","2089.7","0.3","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H26 N2 O5 -","- C24 H26 N2 O5 -","- C96 H104 N8 O20 -","4","1","","Mir, Fatemeh M.; Atmuri, N. D. Prasad; Bourguet, Carine B.; Fores, Jennifer Rodon; Hou, Xin; Chemtob, Sylvain; Lubell, William D.","Paired Utility of Aza-Amino Acyl Proline and Indolizidinone Amino Acid Residues for Peptide Mimicry: Conception of Prostaglandin F2α Receptor Allosteric Modulators That Delay Preterm Birth.","Journal of medicinal chemistry","2019","62","9","4500","4525","10.1021/acs.jmedchem.9b00056","","x-ray","1.34139","GaKα","","0.0737","0.062","","","0.1591","0.1702","","","","","","1.088","","","","has coordinates","222074","2020-10-21","18:00:00",""
"1552565","11.4081","0.0012","16.2769","0.0016","12.6451","0.0018","90","","116.589","0.004","90","","2099.7","0.4","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C24 H26 N2 O4 -","- C24 H26 N2 O4 -","- C96 H104 N8 O16 -","4","2","","Mir, Fatemeh M.; Atmuri, N. D. Prasad; Bourguet, Carine B.; Fores, Jennifer Rodon; Hou, Xin; Chemtob, Sylvain; Lubell, William D.","Paired Utility of Aza-Amino Acyl Proline and Indolizidinone Amino Acid Residues for Peptide Mimicry: Conception of Prostaglandin F2α Receptor Allosteric Modulators That Delay Preterm Birth.","Journal of medicinal chemistry","2019","62","9","4500","4525","10.1021/acs.jmedchem.9b00056","","x-ray","1.34139","GaKα","","0.157","0.1453","","","0.3377","0.3547","","","","","","1.571","","","","has coordinates","222075","2020-10-21","18:00:00",""
"1552566","6.853","0.0003","9.4417","0.0004","14.5253","0.0007","95.002","0.001","90.639","0.002","104.895","0.001","904.26","0.07","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C17 H17 Cl F3 N5 S -","- C17 H17 Cl F3 N5 S -","- C34 H34 Cl2 F6 N10 S2 -","2","1","","Ogasawara, Daisuke; Ichu, Taka-Aki; Jing, Hui; Hulce, Jonathan J.; Reed, Alex; Ulanovskaya, Olesya A.; Cravatt, Benjamin F.","Discovery and Optimization of Selective and in Vivo Active Inhibitors of the Lysophosphatidylserine Lipase α/β-Hydrolase Domain-Containing 12 (ABHD12).","Journal of medicinal chemistry","2019","62","3","1643","1656","10.1021/acs.jmedchem.8b01958","","x-ray","0.71073","MoKα","","0.0368","0.0289","","","0.0653","0.0699","","","","","","1.032","","","","has coordinates","222076","2020-10-21","18:00:00",""
"1553249","4.9653","0.0001","10.6228","0.0002","34.2129","0.0006","90","","90","","90","","1804.57","0.06","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H24 O5 -","- C21 H24 O5 -","- C84 H96 O20 -","4","1","","Jiang, Junhang; Zheng, Canhui; Zhu, Kongkai; Liu, Jia; Sun, Nannan; Wang, Chongqing; Jiang, Hualiang; Zhu, Ju; Luo, Cheng; Zhou, Youjun","Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity.","Journal of medicinal chemistry","2015","58","5","2538","2546","10.1021/acs.jmedchem.5b00118","","","1.54178","CuKα","","0.0462","0.0446","","","0.1147","0.1163","","","","","","1.103","","","","has coordinates","234006","2020-10-21","18:00:00",""
"1553250","30.024","0.006","7.0591","0.0014","13.29","0.003","90","","101.32","0.03","90","","2761.9","1","293","2","293","2","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C23 H31 F N3 O10 P -","- C23 H29 F N3 O10 P -","- C92 H116 F4 N12 O40 P4 -","4","1","","Peng, Youmei; Yu, Wenquan; Li, Ertong; Kang, Jinfeng; Wang, Yafeng; Yang, Qinghua; Liu, Bingjie; Zhang, Jingmin; Li, Longyu; Wu, Jie; Jiang, Jinhua; Wang, Qingduan; Chang, Junbiao","Discovery of an Orally Active and Liver-Targeted Prodrug of 5-Fluoro-2'-Deoxyuridine for the Treatment of Hepatocellular Carcinoma.","Journal of medicinal chemistry","2016","59","8","3661","3670","10.1021/acs.jmedchem.5b01807","","","0.71073","MoKα","","0.1461","0.1289","","","0.3587","0.3814","","","","","","1.363","","","","has coordinates","234007","2020-10-21","18:00:00",""
"1553251","13.571","0.0009","17.6203","0.0011","21.2057","0.0013","90","","90","","90","","5070.8","0.6","147","2","147","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41.5 H70 N7 O13 -","- C41.5 H70 N7 O13 -","- C166 H280 N28 O52 -","4","1","","Hickey, Jennifer L.; Zaretsky, Serge; St Denis, Megan A.; Kumar Chakka, Sai; Morshed, M. Monzur; Scully, Conor C. G.; Roughton, Andrew L.; Yudin, Andrei K.","Passive Membrane Permeability of Macrocycles Can Be Controlled by Exocyclic Amide Bonds.","Journal of medicinal chemistry","2016","59","11","5368","5376","10.1021/acs.jmedchem.6b00222","","","1.54178","CuKα","","0.0684","0.0629","","","0.1803","0.187","","","","","","1.052","","","","has coordinates","234008","2020-10-21","18:00:00",""
"1553252","13.1244","0.001","13.601","0.0009","48.964","0.003","90","","90","","90","","8740.3","1","147","2","147","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H63 N7 O9 -","- C41 H63 N7 O9 -","- C328 H504 N56 O72 -","8","2","","Hickey, Jennifer L.; Zaretsky, Serge; St Denis, Megan A.; Kumar Chakka, Sai; Morshed, M. Monzur; Scully, Conor C. G.; Roughton, Andrew L.; Yudin, Andrei K.","Passive Membrane Permeability of Macrocycles Can Be Controlled by Exocyclic Amide Bonds.","Journal of medicinal chemistry","2016","59","11","5368","5376","10.1021/acs.jmedchem.6b00222","","","1.54178","CuKα","","0.0352","0.0334","","","0.0854","0.0869","","","","","","1.024","","","","has coordinates","234009","2020-10-21","18:00:00",""
"1553253","22.01","0.005","9.223","0.002","9.454","0.002","90","","100.101","0.005","90","","1889.4","0.7","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","cpd1","gene113","","- C19 H23 Cl F N O4 S -","- C19 H23 Cl F N O4 S -","- C76 H92 Cl4 F4 N4 O16 S4 -","4","1","","Focken, Thilo; Chowdhury, Sultan; Zenova, Alla; Grimwood, Michael E.; Chabot, Christine; Sheng, Tao; Hemeon, Ivan; Decker, Shannon M.; Wilson, Michael; Bichler, Paul; Jia, Qi; Sun, Shaoyi; Young, Clint; Lin, Sophia; Goodchild, Samuel J.; Shuart, Noah G.; Chang, Elaine; Xie, Zhiwei; Li, Bowen; Khakh, Kuldip; Bankar, Girish; Waldbrook, Matthew; Kwan, Rainbow; Nelkenbrecher, Karen; Karimi Tari, Parisa; Chahal, Navjot; Sojo, Luis; Robinette, C. Lee; White, Andrew D.; Chen, Chien-An; Zhang, Yi; Pang, Jodie; Chang, Jae H.; Hackos, David H.; Johnson, Jr, J P; Cohen, Charles J.; Ortwine, Daniel F.; Sutherlin, Daniel P.; Dehnhardt, Christoph M.; Safina, Brian S.","Design of Conformationally Constrained Acyl Sulfonamide Isosteres: Identification of N-([1,2,4]Triazolo[4,3- a]pyridin-3-yl)methane-sulfonamides as Potent and Selective hNa<sub>V</sub>1.7 Inhibitors for the Treatment of Pain.","Journal of medicinal chemistry","2018","61","11","4810","4831","10.1021/acs.jmedchem.7b01826","","","0.71073","MoKα","","0.0785","0.0516","","","0.1067","0.116","","","","","","0.978","","","","has coordinates","234011","2020-10-21","18:00:00",""
"1553254","13.774","0.004","18.775","0.006","10.658","0.003","90","","110.084","0.009","90","","2588.6","1.3","205","","205","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C27 H28 Br N5 O3 -","- C27 H28 Br N5 O3 -","- C108 H112 Br4 N20 O12 -","4","2","","Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao","Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.","Journal of medicinal chemistry","2018","61","10","4608","4627","10.1021/acs.jmedchem.8b00441","","","0.71073","MoKα","","0.1236","0.0538","","","0.1108","0.1366","","","","","","0.967","","","","has coordinates,has disorder","234012","2020-10-21","18:00:00",""
"1553255","6.917","0.0003","8.4769","0.0003","18.1729","0.0007","90","","90","","90","","1065.56","0.07","173","","173","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H11 N O3 -","- C12 H11 N O3 -","- C48 H44 N4 O12 -","4","1","","Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao","Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.","Journal of medicinal chemistry","2018","61","10","4608","4627","10.1021/acs.jmedchem.8b00441","","","1.54178","CuKα","","0.0475","0.039","","","0.1132","0.1224","","","","","","0.962","","","","has coordinates","234013","2020-10-21","18:00:00",""
"1553256","7.7758","0.0003","10.3458","0.0002","14.6505","0.0004","71.053","0.002","75.006","0.003","80.624","0.002","1072.75","0.06","85","2","85","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H20 F N5 O2 -","- C26 H20 F N5 O2 -","- C52 H40 F2 N10 O4 -","2","1","","Zhao, Yujun; Zhou, Bing; Bai, Longchuan; Liu, Liu; Yang, Chao-Yie; Meagher, Jennifer L.; Stuckey, Jeanne A.; McEachern, Donna; Przybranowski, Sally; Wang, Mi; Ran, Xu; Aguilar, Angelo; Hu, Yang; Kampf, Jeff W.; Li, Xiaoqin; Zhao, Ting; Li, Siwei; Wen, Bo; Sun, Duxin; Wang, Shaomeng","Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.","Journal of medicinal chemistry","2018","61","14","6110","6120","10.1021/acs.jmedchem.8b00483","","","1.54184","CuKα","","0.0458","0.0415","","","0.1072","0.1118","","","","","","1.055","","","","has coordinates","234015","2020-10-21","18:00:00",""
"1553257","6.9288","0.0008","7.9172","0.0009","52.844","0.006","90","","90","","90","","2898.8","0.6","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C H O -","- C1.50588 H1.83529 O0.470588 -","- C128 H156 O40 -","85","21.25","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","0.71073","MoKα","","0.1523","0.1024","","","0.2016","0.2201","","","","","","1.16","","","","has coordinates","234017","2020-10-21","18:00:00",""
"1553258","8.0784","0.0003","8.0784","0.0003","45.237","0.002","90","","90","","90","","2952.2","0.2","100","2","100","2","","","","","","","","3","P 43 21 2","P 4nw 2abw","96","","","","- C16 H20 O5 -","- C16 H20 O5 -","- C128 H160 O40 -","8","1","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","0.71073","MoKα","","0.0303","0.0301","","","0.074","0.0741","","","","","","1.025","","","","has coordinates","234018","2020-10-21","18:00:00",""
"1553259","7.7904","0.0006","11.4929","0.0011","16.2869","0.0015","90","","103.739","0.003","90","","1416.5","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C16 H20 O5 -","- C16 H20 O5 -","- C64 H80 O20 -","4","2","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","0.71073","MoKα","","0.0459","0.0391","","","0.0773","0.0795","","","","","","1.067","","","","has coordinates","275856","2022-06-07","07:08:27",""
"1553260","7.5165","0.0016","8.0959","0.0017","24.661","0.009","90","","90","","90","","1500.7","0.7","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C21 H25 F2 N3 O2 -","- C16 H20 O5 -","- C64 H80 O20 -","4","1","","Das, Pronay; Babbar, Palak; Malhotra, Nipun; Sharma, Manmohan; Jachak, Goraknath R.; Gonnade, Rajesh G.; Shanmugam, Dhanasekaran; Harlos, Karl; Yogavel, Manickam; Sharma, Amit; Reddy, D. Srinivasa","Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold against Malarial Parasite.","Journal of medicinal chemistry","2018","61","13","5664","5678","10.1021/acs.jmedchem.8b00565","","","1.54184","CuKα","","0.0461","0.0396","","","0.1083","0.1218","","","","","","1.301","","","","has coordinates","234020","2020-10-21","18:00:00",""
"1553261","9.41991","0.00012","10.1144","0.00012","23.7285","0.0004","90","","91.6653","0.0013","90","","2259.82","0.05","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H32 N2 O4 -","- C27 H32 N2 O4 -","- C108 H128 N8 O16 -","4","1","","Zhang, Xiao-Ru; Wang, Hao-Wen; Tang, Wen-Lin; Zhang, Yu; Yang, Hui; Hu, De-Xuan; Ravji, Azhar; Marchand, Christophe; Kiselev, Evgeny; Ofori-Atta, Kwabena; Agama, Keli; Pommier, Yves; An, Lin-Kun","Discovery, Synthesis, and Evaluation of Oxynitidine Derivatives as Dual Inhibitors of DNA Topoisomerase IB (TOP1) and Tyrosyl-DNA Phosphodiesterase 1 (TDP1), and Potential Antitumor Agents.","Journal of medicinal chemistry","2018","61","22","9908","9930","10.1021/acs.jmedchem.8b00639","","x-ray","1.54184","CuKα","","0.0561","0.046","","","0.1225","0.1325","","","","","","1.044","","","","has coordinates","234021","2020-10-21","18:00:00",""
"1553262","9.804","0.00017","15.8991","0.0002","18.4457","0.0003","82.7271","0.0013","86.7456","0.0014","72.239","0.0014","2715.65","0.08","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C29.2 H31.8 Cl Ir N5 O0.2 -","- C29.2 H31.8 Cl Ir N5 O0.2 -","- C116.8 H127.2 Cl4 Ir4 N20 O0.8 -","4","2","","Chen, Feng; Moat, John; McFeely, Daniel; Clarkson, Guy; Hands-Portman, Ian J; Furner-Pardoe, Jessica P; Harrison, Freya; Dowson, Christopher G.; Sadler, Peter J.","Biguanide Iridium(III) Complexes with Potent Antimicrobial Activity.","Journal of medicinal chemistry","2018","61","16","7330","7344","10.1021/acs.jmedchem.8b00906","","x-ray","0.71073","MoKα","","0.0479","0.033","","","0.0687","0.0751","","","","","","1.033","","","","has coordinates,has disorder","234022","2020-10-21","18:00:00",""
"1553263","11.78544","0.00006","14.43434","0.00011","23.04719","0.00013","90","","90","","90","","3920.67","0.04","150","2","150","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C18.75 H26 Cl Ir N5 O0.75 -","- C18.75 H26 Cl Ir N5 O0.75 -","- C150 H208 Cl8 Ir8 N40 O6 -","8","1","","Chen, Feng; Moat, John; McFeely, Daniel; Clarkson, Guy; Hands-Portman, Ian J; Furner-Pardoe, Jessica P; Harrison, Freya; Dowson, Christopher G.; Sadler, Peter J.","Biguanide Iridium(III) Complexes with Potent Antimicrobial Activity.","Journal of medicinal chemistry","2018","61","16","7330","7344","10.1021/acs.jmedchem.8b00906","","x-ray","1.54184","CuKα","","0.0253","0.0229","","","0.059","0.0611","","","","","","1.05","","","","has coordinates,has disorder","234023","2020-10-21","18:00:00",""
"1553264","7.738","0.006","10.534","0.008","14.044","0.01","70.163","0.008","86.367","0.009","81.901","0.008","1065.9","1.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H23 N3 O3 -","- C26 H23 N3 O3 -","- C52 H46 N6 O6 -","2","1","","Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie","Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.","Journal of medicinal chemistry","2018","61","23","10488","10501","10.1021/acs.jmedchem.8b01018","","","0.71073","MoKα","","0.0657","0.0452","","","0.1241","0.1424","","","","","","1.049","","","","has coordinates","234024","2020-10-21","18:00:00",""
"1553265","12.27","0.0003","21.5852","0.0004","8.2015","0.0003","90","","99.774","0.003","90","","2140.64","0.1","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11.556 N0.889 O0.889 -","- C12 H11.5556 N0.888889 O0.888889 -","- C108 H104 N8 O8 -","9","2.25","","Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie","Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.","Journal of medicinal chemistry","2018","61","23","10488","10501","10.1021/acs.jmedchem.8b01018","","x-ray","1.54184","CuKα","","0.0857","0.0622","","","0.1513","0.1763","","","","","","1.0462","","","","has coordinates","276404","2022-06-29","09:55:33",""
"1553266","10.2122","0.0013","16.083","0.002","12.5447","0.0016","90","","104.737","0.002","90","","1992.6","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H24 N2 O2 -","- C26 H24 N2 O2 -","- C104 H96 N8 O8 -","4","1","","Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie","Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.","Journal of medicinal chemistry","2018","61","23","10488","10501","10.1021/acs.jmedchem.8b01018","","","0.71073","MoKα","","0.0648","0.0522","","","0.138","0.1498","","","","","","1.011","","","","has coordinates","234026","2020-10-21","18:00:00",""
"1553267","9.2626","0.0008","9.5087","0.0008","11.0617","0.0009","89.565","0.002","76.519","0.002","67.742","0.002","873.29","0.13","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C12 H22 Cl Cu N5 O4 S -","- C12 H22 Cl Cu N5 O4 S -","- C24 H44 Cl2 Cu2 N10 O8 S2 -","2","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.0233","0.0215","","","0.0568","0.0577","","","","","","1.062","","","","has coordinates","234028","2020-10-21","18:00:00",""
"1553268","9.3959","0.0003","19.8889","0.0006","10.9744","0.0003","90","","108.366","0.0007","90","","1946.37","0.1","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C15 H23 Cl Cu N6 O2 S -","- C15 H23 Cl Cu N6 O2 S -","- C60 H92 Cl4 Cu4 N24 O8 S4 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","1.54178","CuKα","","0.0257","0.0256","","","0.0705","0.0706","","","","","","1.061","","","","has coordinates","234029","2020-10-21","18:00:00",""
"1553269","15.7566","0.0011","14.2967","0.0009","14.2703","0.001","90","","92.971","0.003","90","","3210.3","0.4","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C13 H18 Cl Cu N5 O S -","- C13 H18 Cl Cu N5 O S -","- C104 H144 Cl8 Cu8 N40 O8 S8 -","8","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.057","0.0421","","","0.1051","0.1125","","","","","","1.05","","","","has coordinates","234031","2020-10-21","18:00:00",""
"1553270","13.3622","0.0018","5.8899","0.0006","21.414","0.003","90","","91.631","0.005","90","","1684.6","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H23 N5 O2 S -","- C16 H23 N5 O2 S -","- C64 H92 N20 O8 S4 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.1061","0.0535","","","0.1029","0.1221","","","","","","1.012","","","","has coordinates","234032","2020-10-21","18:00:00",""
"1553271","11.544","0.003","13.204","0.003","10.086","0.003","90","","112.081","0.007","90","","1424.6","0.7","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H17 N5 O S -","- C12 H17 N5 O S -","- C48 H68 N20 O4 S4 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.0973","0.0577","","","0.1386","0.1609","","","","","","1.025","","","","has coordinates","234033","2020-10-21","18:00:00",""
"1553272","7.1287","0.0002","15.0536","0.0006","16.4704","0.0006","90","","97.81","0.002","90","","1751.09","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H21 N5 O S -","- C18 H21 N5 O S -","- C72 H84 N20 O4 S4 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.0633","0.0454","","","0.1203","0.133","","","","","","1.033","","","","has coordinates","234035","2020-10-21","18:00:00",""
"1553273","24.702","0.004","9.1959","0.0014","25.064","0.005","90","","100.971","0.006","90","","5589.4","1.7","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C48.75 H69 Cl3 Cu3 N15 O3.75 S3 -","- C48.75 H69 Cl3 Cu3 N15 O3.75 S3 -","- C195 H276 Cl12 Cu12 N60 O15 S12 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.1183","0.0572","","","0.131","0.1693","","","","","","1.062","","","","has coordinates,has disorder","234036","2020-10-21","18:00:00",""
"1553274","6.1236","0.0004","7.95","0.0006","30.956","0.002","90","","92.419","0.004","90","","1505.68","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H21 N5 O S -","- C14 H21 N5 O S -","- C56 H84 N20 O4 S4 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.0632","0.0443","","","0.1083","0.1187","","","","","","1.037","","","","has coordinates","234038","2020-10-21","18:00:00",""
"1553275","22.7776","0.0004","6.8585","0.0001","9.88","0.0002","90","","98.889","0.002","90","","1524.92","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H19 N5 O S -","- C13 H19 N5 O S -","- C52 H76 N20 O4 S4 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","1.54184","CuKα","","0.0581","0.0478","","","0.1367","0.1434","","","","","","1.048","","","","has coordinates","234039","2020-10-21","18:00:00",""
"1553276","22.2413","0.0007","8.3324","0.0002","31.9121","0.0009","90","","90.5654","0.0013","90","","5913.8","0.3","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C49.75 H73 Cl3 Cu3 N15 O7.75 S3 -","- C49.75 H73 Cl3 Cu3 N15 O7.75 S3 -","- C199 H292 Cl12 Cu12 N60 O31 S12 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.0529","0.0357","","","0.0785","0.086","","","","","","1.037","","","","has coordinates,has disorder","234040","2020-10-21","18:00:00",""
"1553277","16.5043","0.0012","17.7857","0.0012","7.1311","0.0006","90","","96.241","0.003","90","","2080.9","0.3","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 Cl Cu N5 O2 S -","- C19 H24 Cl Cu N5 O2 S -","- C76 H96 Cl4 Cu4 N20 O8 S4 -","4","1","","Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.","New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.","Journal of medicinal chemistry","2019","62","2","512","530","10.1021/acs.jmedchem.8b01031","","","0.71073","MoKα","","0.0566","0.0368","","","0.0845","0.0913","","","","","","1.022","","","","has coordinates","234041","2020-10-21","18:00:00",""
"1553278","5.436","0.004","9.003","0.006","21.664","0.012","90","","90","","90","","1060.2","1.2","180","","180","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","7-chloro-8-(1-methyl-1H-pyrrol-3-yl)tetrazolo[1,5-c]pyrimidine","","- C9 H7 Cl N6 -","- C9 H7 Cl N6 -","- C36 H28 Cl4 N24 -","4","1","","Tokarenko, Anna; Lišková, Barbora; Smoleń, Sabina; Táborská, Natálie; Tichý, Michal; Gurská, Soňa; Perlíková, Pavla; Frydrych, Ivo; Tloušt'ová, Eva; Znojek, Pawel; Mertlíková-Kaiserová, Helena; Poštová Slavětínská, Lenka; Pohl, Radek; Klepetářová, Blanka; Khalid, Noor-Ul-Ain; Wenren, Yiqian; Laposa, Rebecca R.; Džubák, Petr; Hajdúch, Marián; Hocek, Michal","Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.","Journal of medicinal chemistry","2018","61","20","9347","9359","10.1021/acs.jmedchem.8b01258","","x-ray","0.71073","MoKα","","0.0432","0.0296","","0.0411","0.0299","0.0299","","","","","","1.1252","","","","has coordinates","234042","2020-10-21","18:00:00",""
"1553279","8.2465","0.0004","6.6263","0.0004","16.392","0.0007","90","","97.969","0.002","90","","887.07","0.08","180","","180","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-chloro-5-methyl-5,8-dihydropyrrolo[2',3'4,5]pyrrolo[2,3-d]pyrimidine","","- C9 H7 Cl N4 -","- C9 H7 Cl N4 -","- C36 H28 Cl4 N16 -","4","1","","Tokarenko, Anna; Lišková, Barbora; Smoleń, Sabina; Táborská, Natálie; Tichý, Michal; Gurská, Soňa; Perlíková, Pavla; Frydrych, Ivo; Tloušt'ová, Eva; Znojek, Pawel; Mertlíková-Kaiserová, Helena; Poštová Slavětínská, Lenka; Pohl, Radek; Klepetářová, Blanka; Khalid, Noor-Ul-Ain; Wenren, Yiqian; Laposa, Rebecca R.; Džubák, Petr; Hajdúch, Marián; Hocek, Michal","Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides.","Journal of medicinal chemistry","2018","61","20","9347","9359","10.1021/acs.jmedchem.8b01258","","x-ray","0.71073","MoKα","","0.0323","0.0304","","0.0371","0.0324","0.0324","","","","","","1.0661","","","","has coordinates","234043","2020-10-21","18:00:00",""
"1557183","11.7728","0.0011","11.7728","0.0011","17.1159","0.0015","90","","90","","90","","2372.2","0.4","173","","173","","","","","","","","","4","P 41","P 4w","76","","","","- C26 H28 N4 O5 -","- C26 H28 N4 O5 -","- C104 H112 N16 O20 -","4","1","","Yang, Yaxi; Zhang, Rukang; Li, Zhaojun; Mei, Lianghe; Wan, Shili; Ding, Hong; Chen, Zhifeng; Xing, Jing; Feng, Huijin; Han, Jie; Jiang, Hualiang; Zheng, Mingyue; Luo, Cheng; Zhou, Bing","Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b01721","","","1.54178","CuKα","","0.0275","0.0266","","","0.0691","0.0699","","","","","","1.018","","","","has coordinates","247351","2020-10-21","18:00:00",""
"1557184","8.4194","0.0002","8.5433","0.0002","19.1641","0.0005","90","","90","","90","","1378.46","0.06","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H15 N3 O5 -","- C13 H15 N3 O5 -","- C52 H60 N12 O20 -","4","1","","Yang, Yaxi; Zhang, Rukang; Li, Zhaojun; Mei, Lianghe; Wan, Shili; Ding, Hong; Chen, Zhifeng; Xing, Jing; Feng, Huijin; Han, Jie; Jiang, Hualiang; Zheng, Mingyue; Luo, Cheng; Zhou, Bing","Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b01721","","","1.54178","CuKα","","0.0256","0.0255","","","0.0625","0.0626","","","","","","1.073","","","","has coordinates","247352","2020-10-21","18:00:00",""
"1557185","10.1492","0.0004","10.1392","0.0004","25.2626","0.0011","96.515","0.001","96.515","0.001","107.35","","2435.42","0.17","173","","173","","","","","","","","","5","P 1","P 1","1","","","","- C25 H23 F4 N5 O5 -","- C25 H23 F4 N5 O5 -","- C100 H92 F16 N20 O20 -","4","4","","Yang, Yaxi; Zhang, Rukang; Li, Zhaojun; Mei, Lianghe; Wan, Shili; Ding, Hong; Chen, Zhifeng; Xing, Jing; Feng, Huijin; Han, Jie; Jiang, Hualiang; Zheng, Mingyue; Luo, Cheng; Zhou, Bing","Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b01721","","","1.54178","CuKα","","0.0361","0.0342","","","0.0853","0.0873","","","","","","1.043","","","","has coordinates","247353","2020-10-21","18:00:00",""
"1557186","5.8178","0.0003","16.9835","0.001","28.2863","0.0017","90","","90","","90","","2794.9","0.3","298","","298","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H14 N4 O2 -","- C15 H14 N4 O2 -","- C120 H112 N32 O16 -","8","2","","Yang, Yaxi; Zhang, Rukang; Li, Zhaojun; Mei, Lianghe; Wan, Shili; Ding, Hong; Chen, Zhifeng; Xing, Jing; Feng, Huijin; Han, Jie; Jiang, Hualiang; Zheng, Mingyue; Luo, Cheng; Zhou, Bing","Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b01721","","","1.54178","CuKα","","0.0395","0.0354","","","0.0814","0.0845","","","","","","1.072","","","","has coordinates","247354","2020-10-21","18:00:00",""
"1557313","10.5518","0.0003","16.1297","0.0005","17.0893","0.0005","90","","90","","90","","2908.55","0.15","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C30 H44 O5 -","- C30 H44 O5 -","- C120 H176 O20 -","4","1","","Ye, Yan-Song; Li, Wen-Yan; Du, Shu-Zong; Yang, Jian; Nian, Yin; Xu, Gang","Congenetic hybrids derived from dearomatized isoprenylated acylphloroglucinol with opposite effects on Ca<sub>v</sub>3.1 low voltage-gated Ca<sup>2+</sup> channel.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b02056","","","1.54178","CuKα","","0.0305","0.0302","","","0.0784","0.0787","","","","","","1.07","","","","has coordinates","248138","2020-10-21","18:00:00",""
"1557314","9.4737","0.0002","15.6173","0.0003","18.4421","0.0004","90","","90","","90","","2728.58","0.1","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C33 H40 O4 -","- C33 H40 O4 -","- C132 H160 O16 -","4","1","","Ye, Yan-Song; Li, Wen-Yan; Du, Shu-Zong; Yang, Jian; Nian, Yin; Xu, Gang","Congenetic hybrids derived from dearomatized isoprenylated acylphloroglucinol with opposite effects on Ca<sub>v</sub>3.1 low voltage-gated Ca<sup>2+</sup> channel.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b02056","","","1.54178","CuKα","","0.0291","0.0291","","","0.0754","0.0754","","","","","","1.07","","","","has coordinates","248139","2020-10-21","18:00:00",""
"1557716","29.0834","0.001","11.8532","0.0003","17.8688","0.0006","90","","115.95","0.0015","90","","5538.9","0.3","150","2","150","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","ACC_74_150K","","","- C30 H27 Cl F6 Ir N2 P -","- C30 H27 Cl F6 Ir N2 P -","- C240 H216 Cl8 F48 Ir8 N16 P8 -","8","1","","Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.","Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b02000","","","0.71073","MoKα","","0.0542","0.0305","","","0.0762","0.1073","","","","","","1.16","","","","has coordinates","249975","2020-10-21","18:00:00",""
"1557717","8.8214","0.0002","12.811","0.0004","13.5282","0.0004","81.1829","0.0016","82.9683","0.0014","87.8789","0.0015","1499.15","0.07","150","2","150","2","","","","","","","","7","P -1","-P 1","2","ACC_73_150K","","","- C27.75 H28.75 Cl2.25 F6 Ir N2 P -","- C27.75 H28.75 Cl2.25 F6 Ir N2 P -","- C55.5 H57.5 Cl4.5 F12 Ir2 N4 P2 -","2","1","","Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.","Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b02000","","","0.71073","MoKα","","0.0426","0.038","","","0.1055","0.1227","","","","","","1.139","","","","has coordinates","249976","2020-10-21","18:00:00",""
"1557718","15.8944","0.0004","10.8142","0.0002","15.7843","0.0004","90","","111.606","0.002","90","","2522.46","0.11","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","ACC_68_150K","","","- C28 H26 F6 Ir N2 P -","- C28 H26 F6 Ir N2 P -","- C112 H104 F24 Ir4 N8 P4 -","4","1","","Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.","Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b02000","","","0.71073","MoKα","","0.0311","0.0226","","","0.0577","0.0876","","","","","","1.091","","","","has coordinates","249977","2020-10-21","18:00:00",""
"1557719","8.8857","0.0003","11.9211","0.0005","14.3535","0.0006","84.168","0.003","86.455","0.002","75.92","0.002","1466.03","0.1","150","2","150","2","","","","","","","","7","P -1","-P 1","2","ACC_75_01","","","- C27 H25 Cl3 F8 Ir N2 P -","- C27 H25 Cl3 F8 Ir N2 P -","- C54 H50 Cl6 F16 Ir2 N4 P2 -","2","1","","Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.","Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b02000","","","0.71073","MoKα","","0.0475","0.0355","","","0.0732","0.0775","","","","","","1.06","","","","has coordinates","249978","2020-10-21","18:00:00",""
"1557720","15.2558","0.0009","10.7013","0.0007","15.9682","0.001","90","","110.221","0.003","90","","2446.2","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","ACC_25_LT","","","- C26 H26 F6 Ir N2 P -","- C26 H26 F6 Ir N2 P -","- C104 H104 F24 Ir4 N8 P4 -","4","1","","Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.","Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.9b02000","","","0.71073","MoKα","","0.0736","0.0416","","","0.0759","0.0874","","","","","","1.02","","","","has coordinates,has disorder","249979","2020-10-21","18:00:00",""
"1558132","22.7581","0.0006","7.6989","0.0002","23.0256","0.0006","90","","113.649","0.003","90","","3695.56","0.19","100","0.1","100","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H24 Cl N O4 -","- C20 H24 Cl N O4 -","- C160 H192 Cl8 N8 O32 -","8","2","","Xu, Beibei; Jiang, Xunjin; Xiong, Jing; Lan, Jun; Tian, Yuan; Zhong, Linhai; Wang, Xinquan; Xu, Ning; Cao, Hanwei; Zhang, Wenqing; Zhang, Hao; Hong, Xiaoting; Zhan, Yan-Yan; Zhang, Yandong; Hu, Tianhui","Structure-Activity Relationship Study Enables the Discovery of a Novel Berberine Analogue as RXRα Activator to Inhibit Colon Cancer.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c00088","","x-ray","1.54184","CuKα","","0.1345","0.1301","","","0.3442","0.3462","","","","","","1.098","","","","has coordinates","252444","2020-10-21","18:00:00",""
"1558317","6.12766","0.00015","20.247","0.0005","10.0261","0.0002","90","","94.623","0.002","90","","1239.86","0.05","103.1","","103.1","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C20 H20 F8 N4 O5 S -","- C20 H20 F8 N4 O5 S -","- C40 H40 F16 N8 O10 S2 -","2","1","","Zhang, Chen; Ye, Fei; Wang, Jianmin; He, Ping; Lei, Ming; Huang, Longbin; Huang, Anbang; Tang, Pingming; Lin, Hongjun; Liao, Yuting; Liang, Yong; Ni, Jia; Yan, Pangke","Design, Synthesis, and Evaluation of a Series of Novel Super Long-Acting DPP-4 Inhibitors for the Treatment of Type 2 Diabetes.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c00374","","","1.5418","CuKα","","0.0377","0.0364","","","0.0942","0.0959","","","","","","1.036","","","","has coordinates","253154","2020-10-21","18:00:00",""
"1558719","9.449","0.001","19.372","0.0018","21.3178","0.0019","90","","97.644","0.007","90","","3867.5","0.6","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H16 F6 N2 O3 -","- C19 H16 F6 N2 O3 -","- C152 H128 F48 N16 O24 -","8","2","","Hassan, Muhammad Murtaza; Israelian, Johan; Nawar, Nabanita; Ganda, Giovanni; Manaswiyoungkul, Pimyupa; Raouf, Yasir; Armstrong, David; Sedighi, Abootaleb; Olaoye, Olasunkanmi O.; Erdogan, Fettah; Cabral, Aaron D.; Angeles, Fabrizio; Altintas, Rabia; de Araujo, Elvin D.; Gunning, Patrick Thomas","Characterization of Conformationally Constrained Benzanilide Scaffolds for Potent and Selective HDAC8 Targeting.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c01025","","","1.54178","CuKα","","0.2092","0.1136","","","0.267","0.3501","","","","","","0.964","","","","has coordinates","254706","2020-10-21","18:00:00",""
"1558720","21.4182","0.0005","22.3478","0.0005","9.3093","0.0002","90","","90","","90","","4455.89","0.17","150","2","150","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C22 H26 N2 O3 -","- C22 H26 N2 O3 -","- C176 H208 N16 O24 -","8","1","","Hassan, Muhammad Murtaza; Israelian, Johan; Nawar, Nabanita; Ganda, Giovanni; Manaswiyoungkul, Pimyupa; Raouf, Yasir; Armstrong, David; Sedighi, Abootaleb; Olaoye, Olasunkanmi O.; Erdogan, Fettah; Cabral, Aaron D.; Angeles, Fabrizio; Altintas, Rabia; de Araujo, Elvin D.; Gunning, Patrick Thomas","Characterization of Conformationally Constrained Benzanilide Scaffolds for Potent and Selective HDAC8 Targeting.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c01025","","","1.54178","CuKα","","0.0686","0.0576","","","0.1313","0.1379","","","","","","1.111","","","","has coordinates","254707","2020-10-21","18:00:00",""
"1558788","12.14978","0.00017","26.7382","0.0003","23.8054","0.0002","90","","94.0929","0.001","90","","7713.78","0.15","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C17.75 H23 F N3 O4.75 S -","- C17.75 H23 F N3 O4.75 S -","- C284 H368 F16 N48 O76 S16 -","16","8","","Zhao, Hongyi; Wang, Bin; Fu, Lei; Li, Gang; Lu, Haijia; Liu, Yuke; Sheng, Li; Li, Yan; Zhang, Baoxi; Lu, Yang; Ma, Chen; Huang, Haihong; Zhang, Dongfeng; Lu, Yu","The Discovery of a Conformationally Constrained Oxazolidinone with Improved Safety and Efficacy Profiles for the Treatment of Multidrug-Resistant Tuberculosis.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c00500","","","1.54184","CuKα","","0.0814","0.0553","","","0.1461","0.1723","","","","","","1.019","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1558935","13.4672","0.0004","5.79643","0.00015","20.7574","0.0006","90","","97.299","0.003","90","","1607.23","0.08","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Benzyl-N5-cyclopropyl-N3-methyl-2-oxo-1,2-dihydropyridine-3,5-dicarboxamide","","- C18 H19 N3 O3 -","- C18 H19 N3 O3 -","- C72 H76 N12 O12 -","4","1","","Seal, Jonathan T.; Atkinson, Stephen J.; Aylott, Helen; Bamborough, Paul; Chung, Chun-Wa; Copley, Royston C. B.; Gordon, Laurie; Grandi, Paola; Gray, James R. J.; Harrison, Lee A.; Hayhow, Thomas G.; Lindon, Matthew; Messenger, Cassie; Michon, Anne-Marie; Mitchell, Darren; Preston, Alex; Prinjha, Rab K.; Rioja, Inmaculada; Taylor, Simon; Wall, Ian D.; Watson, Robert J.; Woolven, James M.; Demont, Emmanuel H.","The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c00796","","","1.54178","CuKα","","0.0566","0.0384","","","0.0861","0.094","","","","","","1.032","","","","has coordinates","255764","2020-10-21","18:00:00",""
"1559109","7.402","0.0002","13.4298","0.0004","26.9766","0.0009","90","","90","","90","","2681.67","0.14","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C30 H38 O9 -","- C30 H38 O9 -","- C120 H152 O36 -","4","1","","Wang, Cheng; Li, Shang; Zhao, Jinhua; Yang, Huali; Yin, Fucheng; Ding, Ming; Luo, Jianguang; Wang, Xiao-Bing; Kong, Ling-Yi","Design and SAR of withangulatin A analogs that act as covalent TrxR inhibitors through Michael addition reaction showing potential in cancer treatment.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c01128","","","1.54178","CuKα","","0.0644","0.0468","","","0.0996","0.1108","","","","","","0.995","","","","has coordinates","256495","2020-10-21","18:00:00",""
"1559410","7.22366","0.00016","16.5577","0.0004","20.6478","0.0005","90","","90","","90","","2469.63","0.1","180.9","","180.9","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H27 N3 O7 -","- C28 H27 N3 O7 -","- C112 H108 N12 O28 -","4","1","","Wang, Jinhui; Jin, Weiyang; Zhou, Xiaoxin; Li, Jiaqi; Xu, Chengdong; Ma, Zhongjun; Wang, Jianan; Qin, Lele; Zhou, Biao; Ding, Wanjing; Gao, Tingting; Yao, Hangping; Chen, Zhe","Identification, Structure‒Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy","Journal of Medicinal Chemistry","2020","","","","","10.1021/acs.jmedchem.0c01271","","","1.54184","CuKα","","0.0402","0.0356","","","0.0914","0.0967","","","","","","1.07","","","","has coordinates","258604","2020-10-27","00:08:57",""
"1559411","10.6126","0.0003","11.4102","0.0004","13.3071","0.0005","95.819","0.003","112.387","0.003","111.273","0.003","1333.67","0.1","170","","170","","","","","","","","","4","P -1","-P 1","2","","","","- C32 H26 N4 O5.5 -","- C32 H26 N4 O5.5 -","- C64 H52 N8 O11 -","2","1","","Wang, Jinhui; Jin, Weiyang; Zhou, Xiaoxin; Li, Jiaqi; Xu, Chengdong; Ma, Zhongjun; Wang, Jianan; Qin, Lele; Zhou, Biao; Ding, Wanjing; Gao, Tingting; Yao, Hangping; Chen, Zhe","Identification, Structure‒Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy","Journal of Medicinal Chemistry","2020","","","","","10.1021/acs.jmedchem.0c01271","","","1.54184","CuKα","","0.055","0.0493","","","0.1312","0.1381","","","","","","1.034","","","","has coordinates","258605","2020-10-27","00:09:20",""
"1559412","24.2245","0.0015","24.2245","0.0015","12.4413","0.0006","90","","90","","120","","6322.8","0.6","100","0.1","100","0.1","","","","","","","","4","R 3 :H","R 3","146","","","","- C31 H28 N4 O5 -","- C31 H28 N4 O5 -","- C279 H252 N36 O45 -","9","1","","Wang, Jinhui; Jin, Weiyang; Zhou, Xiaoxin; Li, Jiaqi; Xu, Chengdong; Ma, Zhongjun; Wang, Jianan; Qin, Lele; Zhou, Biao; Ding, Wanjing; Gao, Tingting; Yao, Hangping; Chen, Zhe","Identification, Structure‒Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy","Journal of Medicinal Chemistry","2020","","","","","10.1021/acs.jmedchem.0c01271","","x-ray","1.54184","CuKα","","0.0969","0.0793","","","0.196","0.2143","","","","","","1.069","","","","has coordinates","258606","2020-10-27","00:09:44",""
"1559413","15.4258","0.0005","8.2007","0.0002","20.1539","0.0006","90","","98.481","0.003","90","","2521.64","0.13","170","2","170","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C29 H28 N4 O6 -","- C29 H28 N4 O6 -","- C116 H112 N16 O24 -","4","2","","Wang, Jinhui; Jin, Weiyang; Zhou, Xiaoxin; Li, Jiaqi; Xu, Chengdong; Ma, Zhongjun; Wang, Jianan; Qin, Lele; Zhou, Biao; Ding, Wanjing; Gao, Tingting; Yao, Hangping; Chen, Zhe","Identification, Structure‒Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy","Journal of Medicinal Chemistry","2020","","","","","10.1021/acs.jmedchem.0c01271","","","1.54184","CuKα","","0.0591","0.0502","","","0.1234","0.1335","","","","","","1.046","","","","has coordinates","258607","2020-10-27","00:10:08",""
"1559414","9.05425","0.00019","14.2458","0.0003","22.2227","0.0004","90","","90","","90","","2866.4","0.1","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C37 H29 N5 O5 -","- C37 H29 N5 O5 -","- C148 H116 N20 O20 -","4","1","","Wang, Jinhui; Jin, Weiyang; Zhou, Xiaoxin; Li, Jiaqi; Xu, Chengdong; Ma, Zhongjun; Wang, Jianan; Qin, Lele; Zhou, Biao; Ding, Wanjing; Gao, Tingting; Yao, Hangping; Chen, Zhe","Identification, Structure‒Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy","Journal of Medicinal Chemistry","2020","","","","","10.1021/acs.jmedchem.0c01271","","x-ray","1.54184","CuKα","","0.0583","0.0525","","","0.1375","0.1403","","","","","","1.042","","","","has coordinates","258608","2020-10-27","00:10:35",""
"1559415","14.814","0.003","7.972","0.0016","10.798","0.002","90","0","100.7","0.03","90","0","1253","0.4","25","2","25","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","sila-ibuprofen","","","- C12 H18 O2 Si -","- C12 H18 O2 Si -","- C48 H72 O8 Si4 -","4","1","","Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens","Sila-Ibuprofen.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c00813","","x-ray","0.3761","synchrotron","","","0.0267","","","0.0189","","","","","","","1.58973","","","","has coordinates,has disorder","258609","2020-10-27","00:11:36",""
"1559416","14.465","0.003","7.815","0.0016","10.435","0.002","90","0","99.66","0.03","90","0","1162.9","0.4","25","2","25","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","","Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens","Sila-Ibuprofen.","Journal of medicinal chemistry","2020","","","","","10.1021/acs.jmedchem.0c00813","","x-ray","0.3761","synchrotron","","","0.0216","","","0.0144","","","","","","","1.341","","","","has coordinates,has disorder","258610","2020-10-27","00:12:27",""
"1560800","14.257","0.0016","11.4474","0.0013","17.156","0.0019","90","","108.496","0.002","90","","2655.3","0.5","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C23 H28.5 Cl1.5 N8 O0.25 S2 Zn -","- C23 H28.5 Cl1.5 N8 O0.25 S2 Zn -","- C92 H114 Cl6 N32 O S8 Zn4 -","4","0.5","","Gilleran, John A.; Yu, Xin; Blayney, Alan J.; Bencivenga, Anthony F.; Na, Bing; Augeri, David J.; Blanden, Adam R.; Kimball, S. David; Loh, Stewart N.; Roberge, Jacques Y.; Carpizo, Darren R.","Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53.","Journal of medicinal chemistry","2021","64","4","2024","2045","10.1021/acs.jmedchem.0c01360","","","0.71073","MoKα","","0.0666","0.0494","","","0.1063","0.1129","","","","","","1.049","","","","has coordinates,has disorder","262423","2021-03-04","00:50:28",""
"1560801","10.3073","0.0006","29.5898","0.0018","9.8383","0.0006","90","","90.5116","0.0015","90","","3000.5","0.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H30 N8 O S2 Zn -","- C32 H30 N8 O S2 Zn0.9688 -","- C128 H120 N32 O4 S8 Zn3.8752 -","4","1","","Gilleran, John A.; Yu, Xin; Blayney, Alan J.; Bencivenga, Anthony F.; Na, Bing; Augeri, David J.; Blanden, Adam R.; Kimball, S. David; Loh, Stewart N.; Roberge, Jacques Y.; Carpizo, Darren R.","Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53.","Journal of medicinal chemistry","2021","64","4","2024","2045","10.1021/acs.jmedchem.0c01360","","","0.71073","MoKα","","0.0765","0.0537","","","0.1153","0.1249","","","","","","1.002","","","","has coordinates","262424","2021-03-04","00:50:57",""
"1561376","36.459","0.004","8.6753","0.0008","13.8617","0.001","90","","98.333","0.007","90","","4338.1","0.7","100","2","100","2","","","","","","","","5","C 1 2 1","C 2y","5","Compound 7","Compound 7","","- C23 H27 F2 N5 O2 -","- C23 H27 F2 N5 O2 -","- C184 H216 F16 N40 O16 -","8","2","","Huestis, Malcolm P.; Dela Cruz, Darlene; DiPasquale, Antonio G.; Durk, Matthew R.; Eigenbrot, Charles; Gibbons, Paul; Gobbi, Alberto; Hunsaker, Thomas L.; La, Hank; Leung, Dennis H.; Liu, Wendy; Malek, Shiva; Merchant, Mark; Moffat, John G.; Muli, Christine S.; Orr, Christine J.; Parr, Brendan T.; Shanahan, Frances; Sneeringer, Christopher J.; Wang, Weiru; Yen, Ivana; Yin, Jianping; Siu, Michael; Rudolph, Joachim","Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3<i>H</i>)-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.","Journal of medicinal chemistry","2021","","","","","10.1021/acs.jmedchem.0c02085","","","1.54178","CuKα","","0.1733","0.1629","","","0.3854","0.3938","","","","","","1.091","","","","has coordinates","263457","2021-03-30","23:07:22",""
"1561377","9.8391","0.0005","11.1859","0.0006","11.8823","0.0007","72.632","0.003","89.776","0.004","64.843","0.003","1118.23","0.11","100","2","100","2","","","","","","","","5","P -1","-P 1","2","Compound 6","Compound 6","","- C23 H28 F N5 O2 -","- C23 H28 F N5 O2 -","- C46 H56 F2 N10 O4 -","2","1","","Huestis, Malcolm P.; Dela Cruz, Darlene; DiPasquale, Antonio G.; Durk, Matthew R.; Eigenbrot, Charles; Gibbons, Paul; Gobbi, Alberto; Hunsaker, Thomas L.; La, Hank; Leung, Dennis H.; Liu, Wendy; Malek, Shiva; Merchant, Mark; Moffat, John G.; Muli, Christine S.; Orr, Christine J.; Parr, Brendan T.; Shanahan, Frances; Sneeringer, Christopher J.; Wang, Weiru; Yen, Ivana; Yin, Jianping; Siu, Michael; Rudolph, Joachim","Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3<i>H</i>)-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.","Journal of medicinal chemistry","2021","","","","","10.1021/acs.jmedchem.0c02085","","","0.71073","MoKα","","0.1086","0.051","","","0.1125","0.1375","","","","","","1.031","","","","has coordinates","263458","2021-03-30","23:07:47",""
"1561876","8.6462","0.0014","9.7989","0.0015","10.1011","0.0018","68.887","0.005","71.065","0.005","82.137","0.006","755","0.2","296","","296","","","","","","","","","6","P -1","-P 1","2","","","","- C13 H11 Cl Cu N4 S2 -","- C13 H11 Cl Cu N4 S2 -","- C26 H22 Cl2 Cu2 N8 S4 -","2","1","","Gou, Yi; Chen, MeiRong; Li, Shanhe; Deng, JunGang; Li, Jinlong; Fang, GuiHua; Yang, Feng; Huang, GuoJin","Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer.","Journal of medicinal chemistry","2021","","","","","10.1021/acs.jmedchem.0c01936","","","0.70932","MoKα","","0.1097","0.0887","","","0.252","0.2749","","","","","","1.116","","","","has coordinates","264279","2021-04-17","22:53:30",""
"1561877","7.9731","0.0009","9.8264","0.0011","10.9176","0.0014","76.501","0.005","85.908","0.006","73.399","0.005","797.05","0.16","296","","296","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H22 Cu2 N10 O6 S4 -","- C26 H22 Cu2 N10 O6 S4 -","- C26 H22 Cu2 N10 O6 S4 -","1","0.5","","Gou, Yi; Chen, MeiRong; Li, Shanhe; Deng, JunGang; Li, Jinlong; Fang, GuiHua; Yang, Feng; Huang, GuoJin","Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer.","Journal of medicinal chemistry","2021","","","","","10.1021/acs.jmedchem.0c01936","","","0.70932","MoKα","","0.0385","0.0348","","","0.087","0.0887","","","","","","1.119","","","","has coordinates","264280","2021-04-17","22:53:52",""
"1561878","10.7395","0.0011","16.0006","0.0014","18.9882","0.0016","90","","96.286","0.007","90","","3243.3","0.5","296","","296","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C26 H22 Br3 Cu3 N8 S4 -","- C26 H22 Br3 Cu3 N8 S4 -","- C104 H88 Br12 Cu12 N32 S16 -","4","0.5","","Gou, Yi; Chen, MeiRong; Li, Shanhe; Deng, JunGang; Li, Jinlong; Fang, GuiHua; Yang, Feng; Huang, GuoJin","Dithiocarbazate-Copper Complexes for Bioimaging and Treatment of Pancreatic Cancer.","Journal of medicinal chemistry","2021","","","","","10.1021/acs.jmedchem.0c01936","","","0.70932","MoKα","","0.0784","0.0504","","","0.092","0.0994","","","","","","1.122","","","","has coordinates","264281","2021-04-17","22:54:19",""
"1562742","32.412","0.012","6.476","0.003","23.549","0.008","90","","132.313","0.005","90","","3655","3","295","2","295","2","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C68 H100 F4 N6 O21 S4 -","- C68 H100 F4 N6 O21 S4 -","- C136 H200 F8 N12 O42 S8 -","2","0.5","","Zhang, Dongfeng; Li, Peng; Gao, Yongxin; Song, Yaoyao; Zhu, Yaqin; Su, Hong; Yang, Beibei; Li, Li; Li, Gang; Gong, Ningbo; Lu, Yang; Shao, Huanjie; Yu, Chunrong; Huang, Haihong","Discovery of a Candidate Containing an (S)-3,3-Difluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden Scaffold as a Highly Potent Pan-Inhibitor of the BCR-ABL Kinase Including the T315I-Resistant Mutant for the Treatment of Chronic Myeloid Leukemia","Journal of Medicinal Chemistry","2021","","","","","10.1021/acs.jmedchem.1c00082","","","1.54178","CuKα","","0.0624","0.0562","","","0.1368","0.1426","","","","","","1.015","","","","has coordinates,has disorder","265381","2021-05-20","22:59:07",""
"1562962","19.6265","0.0018","12.6274","0.0014","17.4555","0.0017","90","","120.196","0.007","90","","3739","0.7","170","","170","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H17 Cl2 N3 O2 -","- C21 H17 Cl2 N3 O2 -","- C168 H136 Cl16 N24 O16 -","8","1","","Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao","Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP‒AMP Synthase","Journal of Medicinal Chemistry","2021","","","","","10.1021/acs.jmedchem.1c00398","","","0.71073","MoKα","","0.0698","0.0432","","","0.088","0.0984","","","","","","1.048","","","","has coordinates","265597","2021-05-28","23:24:17",""
"1562963","9.9578","0.0009","11.0634","0.001","12.0224","0.001","82.132","0.003","78.467","0.003","81.112","0.003","1274.4","0.2","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H22 Cl5 N3 O3 -","- C24 H22 Cl5 N3 O3 -","- C48 H44 Cl10 N6 O6 -","2","1","","Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao","Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP‒AMP Synthase","Journal of Medicinal Chemistry","2021","","","","","10.1021/acs.jmedchem.1c00398","","","0.71073","MoKα","","0.1476","0.0655","","","0.09","0.1178","","","","","","1.061","","","","has coordinates","265598","2021-05-28","23:24:43",""
"1562964","10.138","0.004","14.487","0.006","25.836","0.008","90","","96.065","0.01","90","","3773","2","299","","299","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H17 Cl2 N3 O3 -","- C20 H17 Cl2 N3 O3 -","- C160 H136 Cl16 N24 O24 -","8","2","","Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao","Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP‒AMP Synthase","Journal of Medicinal Chemistry","2021","","","","","10.1021/acs.jmedchem.1c00398","","","0.71073","MoKα","","0.1688","0.0819","","","0.2027","0.2609","","","","","","1.031","","","","has coordinates","265599","2021-05-28","23:25:12",""
"1562965","21.8663","0.0014","13.134","0.0009","23.2675","0.0016","90","","94.217","0.002","90","","6664.1","0.8","170","","170","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20.33333 H16.33333 Cl3 F3 N3 O2 -","- C20.3333 H16.3333 Cl3 F3 N3 O2 -","- C244 H196 Cl36 F36 N36 O24 -","12","3","","Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao","Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP–AMP Synthase","Journal of Medicinal Chemistry","2021","","","","","10.1021/acs.jmedchem.1c00398","","","0.71073","MoKα","","0.1822","0.0762","","","0.1687","0.2289","","","","","","1.016","","","","has coordinates","275434","2022-05-16","05:31:58",""
"1562966","12.9023","0.0017","12.742","0.0014","18.9596","0.0019","90","","103.842","0.004","90","","3026.5","0.6","170","","170","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C21 H21 Cl2 N3 O4 -","- C21 H21 Cl2 N3 O4 -","- C126 H126 Cl12 N18 O24 -","6","3","","Tan, Jing; Wu, Bing; Chen, Tingting; Fan, Chen; Zhao, Jiannan; Xiong, Chaodong; Feng, Chunlan; Xiao, Ruoxuan; Ding, Chunyong; Tang, Wei; Zhang, Ao","Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP‒AMP Synthase","Journal of Medicinal Chemistry","2021","","","","","10.1021/acs.jmedchem.1c00398","","","0.71073","MoKα","","0.1713","0.0998","","","0.2061","0.2543","","","","","","1.075","","","","has coordinates,has disorder","265601","2021-05-28","23:26:19",""
"1564530","23.7717","0.0008","23.7717","0.0008","14.8492","0.0006","90","","90","","90","","8391.2","0.5","298","","298","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C40 H59 N O5 -","- C40 H59 N O5 -","- C320 H472 N8 O40 -","8","1","","Yun, Ying; Zhang, Chenlu; Guo, Shimeng; Liang, Xiaoying; Lan, Yuan; Wang, Min; Zhuo, Ning; Yin, Jianpeng; Liu, Huanan; Gu, Min; Li, Jing; Xie, Xin; Nan, Fajun","Identification of Betulinic Acid Derivatives as Potent TGR5 Agonists with Antidiabetic Effects via Humanized TGR5<sup>H88Y</sup> Mutant Mice.","Journal of medicinal chemistry","2021","64","16","12181","12199","10.1021/acs.jmedchem.1c00851","","","1.54178","CuKα","","0.0487","0.0435","","","0.1332","0.1384","","","","","","1.068","","","","has coordinates","268451","2021-09-04","00:13:32",""
"1564797","7.6632","0.0002","12.1003","0.0003","21.8916","0.0006","90","","94.348","0.002","90","","2024.1","0.09","99.9","0.6","99.9","0.6","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C23 H32 O4 -","- C23 H32 O4 -","- C92 H128 O16 -","4","2","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0714","0.0583","","","0.1575","0.1739","","","","","","1.08","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564798","6.7959","0.0001","36.5395","0.0005","8.7513","0.0001","90","","98.87","0.002","90","","2147.12","0.05","102","4","102","4","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H31 Cl O4 -","- C23 H31 Cl O4 -","- C92 H124 Cl4 O16 -","4","2","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.054","0.0479","","","0.1279","0.131","","","","","","1.056","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564799","11.4588","0.0001","11.4588","0.0001","28.4455","0.0002","90","","90","","120","","3234.61","0.05","108","3","108","3","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C23 H33 Cl O5 -","- C23 H33 Cl O5 -","- C138 H198 Cl6 O30 -","6","1","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0302","0.0299","","","0.0793","0.0798","","","","","","1.052","","","","has coordinates","269517","2021-10-03","23:46:14",""
"1564800","15.1437","0.0004","17.4925","0.0005","19.3925","0.0005","105.337","0.002","92.858","0.002","113.621","0.003","4467.9","0.2","100","1","100","1","","","","","","","","4","P 1","P 1","1","","","","- C23 H31 Cl O5 -","- C23 H31 Cl O5 -","- C184 H248 Cl8 O40 -","8","8","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.1896","0.0632","","","0.1789","0.2678","","","","","","0.868","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564801","24.8351","0.0009","7.171","0.0002","25.5947","0.0009","90","","93.822","0.004","90","","4548.1","0.3","100","1","100","1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H29 Cl O5 -","- C23 H29 Cl O5 -","- C184 H232 Cl8 O40 -","8","4","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0613","0.0466","","","0.1133","0.1194","","","","","","0.949","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1564802","6.1316","0.0002","11.209","0.0003","16.0507","0.0003","90.884","0.002","100.853","0.002","93.813","0.003","1080.58","0.05","99.9","0.8","99.9","0.8","","","","","","","","4","P 1","P 1","1","","","","- C23 H29 Cl O5 -","- C23 H29 Cl O5 -","- C46 H58 Cl2 O10 -","2","2","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.0647","0.0527","","","0.1373","0.1462","","","","","","1.051","","","","has coordinates","269521","2021-10-03","23:47:19",""
"1564803","7.1951","0.0002","40.1443","0.0012","15.3671","0.0004","90","","96.963","0.002","90","","4405.9","0.2","99.9","0.8","99.9","0.8","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H31 Cl O4 -","- C23 H31 Cl O4 -","- C184 H248 Cl8 O32 -","8","4","","Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong","Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.","Journal of medicinal chemistry","2021","64","18","13918","13932","10.1021/acs.jmedchem.1c01402","","x-ray","1.54184","CuKα","","0.1034","0.0932","","","0.2455","0.2528","","","","","","1.069","","","","has coordinates","275856","2022-06-07","07:08:28",""
"1565894","17.0295","0.0011","10.2484","0.0006","9.8976","0.0006","90","","103.468","0.002","90","","1679.88","0.18","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H19 N O3 -","- C20 H19 N O3 -","- C80 H76 N4 O12 -","4","1","","Singh, Neelu; Gupta, Ajay; Prasad, Puja; Sah, Raj Kumar; Singh, Arvind; Kumar, Sunil; Singh, Shailja; Gupta, Shalini; Sasmal, Pijus K.","Mitochondria-Targeted Photoactivatable Real-Time Monitoring of a Controlled Drug Delivery Platform.","Journal of medicinal chemistry","2021","64","24","17813","17823","10.1021/acs.jmedchem.1c00956","","","0.71073","MoKα","","0.0659","0.0449","","","0.1127","0.1309","","","","","","1.047","","","","has coordinates","271773","2022-01-04","01:08:43",""
"1565895","8.2975","0.0005","12.0102","0.0007","13.9497","0.0008","90","","90","","90","","1390.15","0.14","170","","170","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C15 H20 O4 -","- C15 H20 O4 -","- C60 H80 O16 -","4","1","","Liu, Xingchen; Wang, Cheng; Li, Shang; Qu, Lailiang; Yin, Fucheng; Lu, Dehua; Luo, Heng; Chen, Xinye; Luo, Zhongwen; Cui, Ningjie; Wang, Xiaobing; Kong, Lingyi","Parthenolide Derivatives as PKM2 Activators Showing Potential in Colorectal Cancer.","Journal of medicinal chemistry","2021","64","23","17304","17325","10.1021/acs.jmedchem.1c01380","","","1.54178","CuKα","","0.0488","0.0448","","","0.1114","0.1163","","","","","","1.063","","","","has coordinates","271774","2022-01-04","01:09:10",""
"1566281","13.1015","0.0003","13.9905","0.0003","14.3129","0.0003","103.697","0.0018","99.4485","0.0018","117.548","0.002","2142.83","0.1","160","2","160","2","","","","","","","","6","P -1","-P 1","2","","N-(9-(2-(4-(tert-butoxycarbonyl)piperazine-1-carbonyl)phenyl)-6- (diethylamino)-3H-xanthen-3-ylidene)-N-ethylethanaminium hexafluorophosphate 1.5 diethyl ether solvate","","- C43 H62 F6 N4 O5.5 P -","- C37 H47 F6 N4 O4 P -","- C74 H94 F12 N8 O8 P2 -","2","1","","Guillou, Amaury; Nisli, Eda; Klingler, Simon; Linden, Anthony; Holland, Jason P.","Photoactivatable Fluorescent Tags for Dual-Modality Positron Emission Tomography Optical Imaging.","Journal of medicinal chemistry","2022","65","1","811","823","10.1021/acs.jmedchem.1c01899","","x-ray","1.54184","CuKα","","0.0482","0.0448","","","0.1274","0.1302","","","","","","1.076","","","","has coordinates","272513","2022-02-04","00:34:31",""
"1566544","16.1127","0.0006","8.9758","0.0003","19.2463","0.0007","90","","103.825","0.0013","90","","2702.85","0.17","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C28 H28 Br Cl Cu N6 O2 -","- C28 H28 Br Cl Cu N6 O2 -","- C112 H112 Br4 Cl4 Cu4 N24 O8 -","4","1","","Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.","Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.","Journal of medicinal chemistry","2022","65","3","2238","2261","10.1021/acs.jmedchem.1c01740","","","0.71073","MoKα","","0.0394","0.0287","","","0.0652","0.0709","","","","","","1.017","","","","has coordinates","273294","2022-03-04","00:22:03",""
"1566545","15.0147","0.0007","34.2629","0.0015","10.2999","0.0004","90","","107.565","0.003","90","","5051.7","0.4","125","2","125","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H28 Cl Cu N6 O1.5 -","- C28 H28 Cl Cu N6 O1.5 -","- C224 H224 Cl8 Cu8 N48 O12 -","8","2","","Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.","Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.","Journal of medicinal chemistry","2022","65","3","2238","2261","10.1021/acs.jmedchem.1c01740","","","0.71073","MoKα","","0.1017","0.0472","","","0.1058","0.1203","","","","","","1.019","","","","has coordinates","273295","2022-03-04","00:22:32",""
"1566546","7.2313","0.001","9.2604","0.0013","14.1201","0.0019","78.16","0.006","77.214","0.006","70.423","0.006","859.9","0.2","100","2","100","2","","","","","","","","6","P 1","P 1","1","","","","- C32 H39 Cl3 Cu N8 O3 -","- C32 H39 Cl3 Cu N8 O3 -","- C32 H39 Cl3 Cu N8 O3 -","1","1","","Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.","Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.","Journal of medicinal chemistry","2022","65","3","2238","2261","10.1021/acs.jmedchem.1c01740","","","0.71073","MoKα","","0.1154","0.0753","","","0.15","0.1779","","","","","","1.057","","","","has coordinates","273296","2022-03-04","00:22:50",""
"1566547","9.7632","0.0013","15.6735","0.0015","19.622","0.002","87.172","0.003","75.925","0.005","85.319","0.004","2901.4","0.6","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C60 H63 Br2 Cl N14 Ni O4 -","- C60 H63 Br2 Cl N14 Ni O4 -","- C120 H126 Br4 Cl2 N28 Ni2 O8 -","2","1","","Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.","Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.","Journal of medicinal chemistry","2022","65","3","2238","2261","10.1021/acs.jmedchem.1c01740","","","0.71073","MoKα","","0.0436","0.0331","","","0.0778","0.0833","","","","","","1.022","","","","has coordinates","273297","2022-03-04","00:23:12",""
"1566548","37.667","0.006","10.5159","0.0016","19.22","0.003","90","","118.948","0.004","90","","6661.9","1.8","200","2","200","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C33 H39 Cl Cu N8 O3 -","- C33 H39 Cl Cu N8 O3 -","- C264 H312 Cl8 Cu8 N64 O24 -","8","1","","Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.","Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.","Journal of medicinal chemistry","2022","65","3","2238","2261","10.1021/acs.jmedchem.1c01740","","","0.71073","MoKα","","0.0884","0.0457","","","0.0931","0.1086","","","","","","1.011","","","","has coordinates,has disorder","273298","2022-03-04","00:23:39",""
"1566549","12.22","0.002","12.7328","0.0019","16.424","0.0015","76.485","0.005","82.598","0.005","67.698","0.008","2296.6","0.6","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H23 Br N6 O -","- C26 H23 Br N6 O -","- C104 H92 Br4 N24 O4 -","4","2","","Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.","Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.","Journal of medicinal chemistry","2022","65","3","2238","2261","10.1021/acs.jmedchem.1c01740","","","0.71073","MoKα","","0.0661","0.0373","","","0.0853","0.0928","","","","","","1.043","","","","has coordinates","273299","2022-03-04","00:24:04",""
"1566550","7.7366","0.0008","7.9072","0.0008","10.7395","0.0011","99.872","0.004","102.594","0.004","113.64","0.004","562.21","0.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H16 N2 O2 -","- C12 H16 N2 O2 -","- C24 H32 N4 O4 -","2","1","","Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.","Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.","Journal of medicinal chemistry","2022","65","3","2238","2261","10.1021/acs.jmedchem.1c01740","","","0.71073","MoKα","","0.0616","0.0436","","","0.1149","0.1232","","","","","","1.083","","","","has coordinates","273300","2022-03-04","00:24:27",""
"1566736","5.5437","0.0002","8.4551","0.0003","52.42","0.003","90","","90","","90","","2457.06","0.19","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C15 H14 O3 -","- C15 H14 O3 -","- C120 H112 O24 -","8","2","","Müller, Christoph; Gleixner, Jakob; Tahk, Maris-Johanna; Kopanchuk, Sergei; Laasfeld, Tõnis; Weinhart, Michael; Schollmeyer, Dieter; Betschart, Martin U.; Lüdeke, Steffen; Koch, Pierre; Rinken, Ago; Keller, Max","Structure-Based Design of High-Affinity Fluorescent Probes for the Neuropeptide Y Y<sub>1</sub> Receptor.","Journal of medicinal chemistry","2022","65","6","4832","4853","10.1021/acs.jmedchem.1c02033","","","1.54178","CuKα","","0.052","0.0466","","","0.1188","0.1256","","","","","","1.091","","","","has coordinates","274289","2022-04-03","23:29:08",""
"5000128","10.457","0.002","10.387","0.002","32.345","0.006","90","","90","","90","","3513.21","","","","","","","","","","","","","6","P c a b","-P 2bc 2ac","61","","","","- C17 H19 Cl F3 N O -","- C17 H19 Cl F3 N O -","- C136 H152 Cl8 F24 N8 O8 -","8","1","","Robertson, David W.; Jones, Noel D.; Swartzendruber, John K.; Yang, Kuo S.; Wong, David T.","Molecular structure of fluoxetine hydrochloride, a highly selective serotonin-uptake inhibitor","Journal of Medicinal Chemistry","1988","31","1","185","189","10.1021/jm00396a030","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000285","6.115","0.004","12.456","0.006","19.188","0.01","90","","90","","90","","1461.52","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H15 Br2 Cl3 -","- C10 H15 Br2 Cl3 -","- C40 H60 Br8 Cl12 -","4","1","","Fuller, Richard W.; Cardellina, John H.; Kato, Yoko; Brinen, Linda S.; Clardy, Jon; Snader, Kenneth M.; Boyd, Michael R.","A pentahalogenated monoterpene from the red alga Portieria hornemannii produces a novel cytotoxicity profile against a diverse panel of human tumor cell lines","Journal of Medicinal Chemistry","1992","35","16","3007","3011","10.1021/jm00094a012","","","","","","","","","","","","","","","","","","","","","has coordinates","175845","2020-10-21","18:00:00",""