Crystallography Open Database

Result : There are 271 entries in the selection

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Searching journal of publication like 'Journal of medicinal chemistry'

COD ID: 1501660
CIF file Formula: - C26 H26 N2 O2 -
Comments: 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 54(8) (2011) 2738-2744
Space group: P 21 21 21
Cell volume: 2162.3
Cell parameters: 11.2339; 11.6808; 16.4783; 90; 90; 90;  

COD ID: 1501661
CIF file Formula: - C46 H36 Br4 N2 O7 -
Comments: 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 54(12) (2011) 4234-4246
Space group: P 21 21 21
Cell volume: 4364.2
Cell parameters: 8.6598; 21.3183; 23.6397; 90; 90; 90;  

COD ID: 1501662
CIF file Formula: - C18 H18 N4 O4 S -
Comments: 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 54(16) (2011) 5878-5889
Space group: P 1 21/n 1
Cell volume: 3498.5
Cell parameters: 13.6739; 17.3161; 14.9225; 90; 98.051; 90;  

COD ID: 1501663
CIF file Formula: - C16 H14 N4 O S -
Comments: 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 54(16) (2011) 5878-5889
Space group: P 1 21/c 1
Cell volume: 1438.97
Cell parameters: 16.7856; 5.4114; 16.1237; 90; 100.73; 90;  

COD ID: 1501664
CIF file Formula: - C17 H24 Br N O4 Si -
Comments: 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 54(21) (2011) 7493-7502
Space group: P 21 21 21
Cell volume: 2009.1
Cell parameters: 6.5913; 15.0012; 20.319; 90; 90; 90;  

COD ID: 1501665
CIF file Formula: - C18 H17 Cl2 F N4 O -
Comments: 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 54(16) (2011) 5660-5670
Space group: P 1 21/c 1
Cell volume: 1817.1
Cell parameters: 8.1141; 10.4273; 22.6565; 90; 108.576; 90;  

COD ID: 1501666
CIF file Formula: - C21 H30 F3 N O3 -
Comments: 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 54(22) (2011) 7934-7941
Space group: P 21 21 21
Cell volume: 2026.65
Cell parameters: 8.1766; 10.4313; 23.7612; 90; 90; 90;  

COD ID: 1501667
CIF file Formula: - C24 H21 Cl N4 O6 -
Comments: 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 54(24) (2011) 8582-8591
Space group: P -1
Cell volume: 1259.3
Cell parameters: 9.0566; 12.7489; 12.9111; 110.172; 103.14; 105.713;  

COD ID: 1502658
CIF file Formula: - C27 H23 Cl3 N4 O2 -
Comments: 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 53(10) (2010) 4028-4037
Space group: P 21 21 21
Cell volume: 2508.1
Cell parameters: 11.1695; 11.2252; 20.0044; 90; 90; 90;  

COD ID: 1502659
CIF file Formula: - C17 H18 N4 O2 S -
Comments: 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 53(14) (2010) 5186-5196
Space group: P -1
Cell volume: 779.2
Cell parameters: 8.187; 10.274; 11.169; 116.031; 92.445; 108.955;  

COD ID: 1502660
CIF file Formula: - C18 H20 N4 O2 S -
Comments: 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 53(14) (2010) 5186-5196
Space group: P 1 21/n 1
Cell volume: 1679.75
Cell parameters: 8.7051; 16.7415; 11.6695; 90; 98.996; 90;  

COD ID: 1502661
CIF file Formula: - C48 H50 N16 Ni O11 -
Comments: 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 53(19) (2010) 6964-6972
Space group: P -1
Cell volume: 2484.7
Cell parameters: 13.8735; 14.2569; 15.0005; 106.463; 99.654; 113.031;  

COD ID: 1502662
CIF file Formula: - C32 H28 N14 Ni O4 -
Comments: 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 53(19) (2010) 6964-6972
Space group: P -1
Cell volume: 1601.9
Cell parameters: 8.738; 12.35; 16.754; 73.779; 75.733; 69.31;  

COD ID: 1502663
CIF file Formula: - C36 H28 N14 Ni O4 -
Comments: 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 53(19) (2010) 6964-6972
Space group: C 1 2/c 1
Cell volume: 3451.9
Cell parameters: 13.226; 15.714; 16.609; 90; 90.107; 90;  

COD ID: 1502664
CIF file Formula: - C25 H52 Gd N5 O10 S -
Comments: 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 53(18) (2010) 6747-6757
Space group: P -1
Cell volume: 1783.8
Cell parameters: 8.0364; 10.4906; 21.799; 76.573; 86.307; 88.816;  

COD ID: 1502665
CIF file Formula: - C16 H38 Cl2 N6 O2 Pt -
Comments: 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 53(16) (2010) 6210-6227
Space group: P -1
Cell volume: 605.3
Cell parameters: 7.336; 8.228; 10.622; 83.82; 103.76; 103.21;  

COD ID: 1502666
CIF file Formula: - C19 H28 B10 O -
Comments: Beer, Michael L.; Lemon, Jennifer; Valliant, John F. Preparation and evaluation of carborane analogues of tamoxifen. Journal of medicinal chemistry 53(22) (2010) 8012-8020
Space group: C 1 2 1
Cell volume: 2178.5
Cell parameters: 24.701; 6.5249; 18.081; 90; 131.621; 90;  

COD ID: 1502667
CIF file Formula: - C18 H26 B10 O -
Comments: Beer, Michael L.; Lemon, Jennifer; Valliant, John F. Preparation and evaluation of carborane analogues of tamoxifen. Journal of medicinal chemistry 53(22) (2010) 8012-8020
Space group: P 1 21/n 1
Cell volume: 2082.2
Cell parameters: 17.7571; 6.5335; 18.0351; 90; 95.656; 90;  

COD ID: 1502668
CIF file Formula: - C16 H10 N3 -
Comments: 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 53(21) (2010) 7613-7624
Space group: P 1 21/c 1
Cell volume: 2381.4
Cell parameters: 15.046; 9.845; 16.267; 90; 98.773; 90;  

COD ID: 1502669
CIF file Formula: - C37 H33 F12 N7 O2 P2 Ru -
Comments: 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 53(21) (2010) 7613-7624
Space group: P 1 21/c 1
Cell volume: 3850.4
Cell parameters: 14.756; 18.5156; 15.3421; 90; 113.283; 90;  

COD ID: 1502670
CIF file Formula: - C26.5 H33 N O6.5 -
Comments: 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 53(23) (2010) 8387-8399
Space group: P 1 21 1
Cell volume: 2511.63
Cell parameters: 5.1805; 17.2642; 28.104; 90; 92.234; 90;  

COD ID: 1502671
CIF file Formula: - C22 H21 N3 O4 -
Comments: 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 53(24) (2010) 8760-8764
Space group: C 1 2/c 1
Cell volume: 3905.8
Cell parameters: 17.16; 8.241; 28.64; 90; 105.34; 90;  

COD ID: 1502672
CIF file Formula: - C33 H52 O3 -
Comments: 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 53(1) (2010) 178-190
Space group: P 21 21 21
Cell volume: 2901.94
Cell parameters: 7.2672; 11.8653; 33.6544; 90; 90; 90;  

COD ID: 1502673
CIF file Formula: - C19 H27 N4 O2.5 -
Comments: 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 53(5) (2010) 2324-2328
Space group: C 1 2/c 1
Cell volume: 7276.8
Cell parameters: 13.2127; 14.571; 37.9181; 90; 94.572; 90;  

COD ID: 1502674
CIF file Formula: - C19 H28 N4 O3 -
Comments: 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 53(5) (2010) 2324-2328
Space group: P -1
Cell volume: 903.66
Cell parameters: 7.3381; 10.1087; 13.655; 74.375; 75.612; 70.157;  

COD ID: 1503454
CIF file Formula: - C25 H22 N2 O4 -
Comments: 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 55(2) (2012) 717-724
Space group: P 1 21 1
Cell volume: 2025.04
Cell parameters: 6.2608; 27.9762; 11.5615; 89.99; 90.002; 89.995;  

COD ID: 1503455
CIF file Formula: - C12 H16 Br N3 O2 S -
Comments: 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 55(4) (2012) 1731-1750
Space group: P 1 21/c 1
Cell volume: 1372.9
Cell parameters: 10.18411; 14.96067; 9.13052; 90; 99.2862; 90;  

COD ID: 1503662
CIF file Formula: - C14 H13 N O3 S2 -
Comments: 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 52(4) (2009) 1063-1074
Space group: P c a 21
Cell volume: 2777
Cell parameters: 13.516; 9.108; 22.558; 90; 90; 90;  

COD ID: 1503663
CIF file Formula: - C22 H25 N3 O3 -
Comments: 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 52(2) (2009) 433-444
Space group: P -1
Cell volume: 991
Cell parameters: 8.3877; 8.4043; 15.1821; 100.357; 103.537; 101.37;  

COD ID: 1503664
CIF file Formula: - C17 H26 N2 O2 -
Comments: 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 52(11) (2009) 3591-3595
Space group: P 1 21 1
Cell volume: 779.04
Cell parameters: 6.6457; 10.369; 11.3174; 90; 92.645; 90;  

COD ID: 1503665
CIF file Formula: - C14 H24 N2 O2 -
Comments: 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 52(11) (2009) 3591-3595
Space group: P 21 21 21
Cell volume: 1455.7
Cell parameters: 10.2116; 10.8607; 13.1256; 90; 90; 90;  

COD ID: 1503666
CIF file Formula: - C11 H20 N2 O2 -
Comments: 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 52(11) (2009) 3591-3595
Space group: P 1 21 1
Cell volume: 1848.01
Cell parameters: 11.4279; 9.9784; 16.245; 90; 93.967; 90;  

COD ID: 1503667
CIF file Formula: - C18 H20 O5 -
Comments: 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 52(14) (2009) 4538-4542
Space group: P 1 21/c 1
Cell volume: 1650.8
Cell parameters: 10.834; 11.623; 13.511; 90; 104; 90;  

COD ID: 1503668
CIF file Formula: - C21 H24 O6 -
Comments: 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 52(16) (2009) 5115-5123
Space group: P 1 21 1
Cell volume: 914.1
Cell parameters: 9.7642; 8.0842; 11.694; 90; 98.007; 90;  

COD ID: 1503669
CIF file Formula: - C21 H24 O8 S -
Comments: 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 52(16) (2009) 5115-5123
Space group: P 21 21 21
Cell volume: 2004.6
Cell parameters: 9.8274; 11.5318; 17.6885; 90; 90; 90;  

COD ID: 1503670
CIF file Formula: - C9 H12 N4 S -
Comments: 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 52(16) (2009) 5032-5043
Space group: P -1
Cell volume: 489.97
Cell parameters: 7.3747; 7.4532; 9.6324; 97.192; 109.63; 95.02;  

COD ID: 1503671
CIF file Formula: - C16 H22 Ga N11 O4 S2 -
Comments: 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 52(16) (2009) 5032-5043
Space group: P -1
Cell volume: 1136.26
Cell parameters: 9.3441; 9.7491; 12.9501; 102.437; 95.239; 96.569;  

COD ID: 1503672
CIF file Formula: - C7 H9 N5 S -
Comments: 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 52(16) (2009) 5032-5043
Space group: P n a 21
Cell volume: 1773.95
Cell parameters: 18.5732; 5.5273; 17.2799; 90; 90; 90;  

COD ID: 1503673
CIF file Formula: - C28 H46 Fe2 N22 O13 S4 -
Comments: 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 52(16) (2009) 5032-5043
Space group: C 1 2/c 1
Cell volume: 4505
Cell parameters: 9.2033; 23.0998; 21.2104; 90; 92.473; 90;  

COD ID: 1503674
CIF file Formula: - C48 H44.5 N4 O20.25 S8 -
Comments: 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 52(20) (2009) 6402-6412
Space group: P 1 21/n 1
Cell volume: 5113.5
Cell parameters: 12.6727; 30.0947; 13.5037; 90; 96.832; 90;  

COD ID: 1503675
CIF file Formula: - C52 H65 N4 O26.5 S4 -
Comments: 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 52(20) (2009) 6402-6412
Space group: P -1
Cell volume: 2776.6
Cell parameters: 13.699; 13.796; 15.189; 88.402; 77.838; 81.671;  

COD ID: 1504341
CIF file Formula: - C21 H34 N2 O3 -
Comments: 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 51(3) (2008) 392-395
Space group: C 1 2 1
Cell volume: 2173.2
Cell parameters: 19.155; 5.871; 19.432; 90; 96.031; 90;  

COD ID: 1504342
CIF file Formula: - C20 H15 Cl N2 O5 -
Comments: 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 51(7) (2008) 2227-2243
Space group: P 21 21 21
Cell volume: 1846.9
Cell parameters: 5.3438; 10.7546; 32.137; 90; 90; 90;  

COD ID: 1504343
CIF file Formula: - C20 H14 Cl F N2 O5 -
Comments: 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 51(7) (2008) 2227-2243
Space group: P 21 21 21
Cell volume: 1799.46
Cell parameters: 5.32926; 10.77905; 31.3253; 90; 90; 90;  

COD ID: 1504344
CIF file Formula: - C19 H19 Cl2 N3 O3 -
Comments: 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 51(8) (2008) 2561-2570
Space group: P -1
Cell volume: 964.1
Cell parameters: 9.12; 10.251; 11.299; 71.757; 74.66; 80.836;  

COD ID: 1504345
CIF file Formula: - C21 H23 N3 O2 -
Comments: 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 51(16) (2008) 4932-4947
Space group: P -1
Cell volume: 1862.5
Cell parameters: 7.9246; 8.7859; 28.0323; 87.074; 85.771; 73.203;  

COD ID: 1504346
CIF file Formula: - C19 H31 Cl3 N2 O -
Comments: 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 51(13) (2008) 4038-4049
Space group: P 1 21 1
Cell volume: 1041.29
Cell parameters: 10.3558; 6.8232; 14.7816; 90; 94.469; 90;  

COD ID: 1504347
CIF file Formula: - C17 H28 Cl2 N3 O P Ru -
Comments: 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 51(21) (2008) 6773-6781
Space group: P 1 n 1
Cell volume: 2000.2
Cell parameters: 6.6343; 20.033; 15.188; 90; 97.73; 90;  

COD ID: 1505016
CIF file Formula: - C14 H14 Cl4 Cu2 N10 -
Comments: 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 50(8) (2007) 1916-1924
Space group: P 1 21/a 1
Cell volume: 996.5
Cell parameters: 8.346; 14.28; 8.376; 90; 93.43; 90;  

COD ID: 1505017
CIF file Formula: - C20 H21 Cl4 Cu2 N10 O1.5 S2 -
Comments: 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 50(8) (2007) 1916-1924
Space group: P -1
Cell volume: 1385.4
Cell parameters: 8.827; 10.796; 16.59; 72.92; 85.5; 66.58;  

COD ID: 1505018
CIF file Formula: - C9 H11 Cl2 Cu N5 S -
Comments: 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 50(8) (2007) 1916-1924
Space group: P -1
Cell volume: 666
Cell parameters: 8.649; 9.313; 9.371; 68.69; 71.86; 79.27;  

COD ID: 1505019
CIF file Formula: - C14 H19.5 Cl2 N Na O6.75 -
Comments: 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 50(5) (2007) 979-983
Space group: P 1 21 1
Cell volume: 3712.75
Cell parameters: 9.554; 39.491; 9.8412; 90; 90.729; 90;  

COD ID: 1505020
CIF file Formula: - C24 H39.5 Cl N8 O8.25 Pt S -
Comments: 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 50(9) (2007) 2259-2263
Space group: P 1 21 1
Cell volume: 3137
Cell parameters: 10.509; 31.892; 10.564; 90; 117.63; 90;  

COD ID: 1505021
CIF file Formula: - C21 H33 Cl N8 O7 Pt S -
Comments: 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 50(9) (2007) 2259-2263
Space group: P -1
Cell volume: 1379.1
Cell parameters: 10.6463; 10.9812; 13.1259; 90.642; 99.622; 113.788;  

COD ID: 1505022
CIF file Formula: - C24 H37 Cl N8 O6 Pt S -
Comments: 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 50(9) (2007) 2259-2263
Space group: P -1
Cell volume: 1461.7
Cell parameters: 7.266; 11.8032; 17.193; 95.598; 92.629; 94.082;  

COD ID: 1505023
CIF file Formula: - C28 H37 Cl N8 O10 Pt S -
Comments: 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 50(9) (2007) 2259-2263
Space group: P -1
Cell volume: 5061.2
Cell parameters: 14.4746; 18.7922; 19.543; 103.44; 98.838; 95.471;  

COD ID: 1505024
CIF file Formula: - C68 H58 B Cl N4 Ru -
Comments: 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 50(9) (2007) 2166-2175
Space group: P 1 21/c 1
Cell volume: 5374.4
Cell parameters: 10.6994; 29.8522; 18.8571; 90; 116.835; 90;  

COD ID: 1505025
CIF file Formula: - C27 H26 Cl2 N2 Ru -
Comments: 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 50(9) (2007) 2166-2175
Space group: P 1 21/c 1
Cell volume: 2394.9
Cell parameters: 14.34; 12.4234; 15.156; 90; 117.502; 90;  

COD ID: 1505026
CIF file Formula: - C35 H37 Cl2 N3 O4 Ru -
Comments: 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 50(9) (2007) 2166-2175
Space group: P 1 21/c 1
Cell volume: 3310.9
Cell parameters: 12.658; 14.916; 17.958; 90; 102.445; 90;  

COD ID: 1505027
CIF file Formula: - C22 H29 N O6 -
Comments: 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 50(13) (2007) 2942-2950
Space group: P 1 21 1
Cell volume: 1152.9
Cell parameters: 14.443; 5.797; 15.243; 90; 115.4; 90;  

COD ID: 1505028
CIF file Formula: - C23 H36 Cl Cu N5 O8 -
Comments: 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 50(10) (2007) 2527-2535
Space group: P b c a
Cell volume: 5238.8
Cell parameters: 21.134; 10.7258; 23.111; 90; 90; 90;  

COD ID: 1505029
CIF file Formula: - C22 H27 N3 O5 -
Comments: 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 50(16) (2007) 3897-3905
Space group: P 1 21 1
Cell volume: 1041.1
Cell parameters: 6.6883; 5.6677; 27.611; 90; 95.9; 90;  

COD ID: 1505030
CIF file Formula: - C21 H24 N2 O5 -
Comments: 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 50(16) (2007) 3897-3905
Space group: P 1 21 1
Cell volume: 978.3
Cell parameters: 6.6665; 5.7707; 25.533; 90; 95.15; 90;  

COD ID: 1505031
CIF file Formula: - C23 H32 O8 -
Comments: 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 50(15) (2007) 3596-3603
Space group: P 21 21 21
Cell volume: 2141.4
Cell parameters: 6.3428; 10.563; 31.962; 90; 90; 90;  

COD ID: 1505032
CIF file Formula: - C30 H48 N2 O3 -
Comments: 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 50(22) (2007) 5311-5323
Space group: P 1
Cell volume: 695.6
Cell parameters: 6.135; 6.77; 17.17; 92.3; 97.87; 99.35;  

COD ID: 1505033
CIF file Formula: - C28 H35 N O6 -
Comments: 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 50(22) (2007) 5519-5523
Space group: P 21 21 21
Cell volume: 2711
Cell parameters: 8.6763; 14.897; 20.9747; 90; 90; 90;  

COD ID: 1505034
CIF file Formula: - C9 H17 N O4 -
Comments: 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 50(22) (2007) 5519-5523
Space group: P 1 21 1
Cell volume: 513.77
Cell parameters: 7.1718; 6.9079; 10.864; 90; 107.338; 90;  

COD ID: 1505035
CIF file Formula: - C10 H4 O2 S2 -
Comments: 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 50(23) (2007) 5727-5734
Space group: P 1 21/c 1
Cell volume: 874.11
Cell parameters: 8.96; 14.8156; 6.7569; 90; 102.962; 90;  

COD ID: 1505036
CIF file Formula: - C12 H26 Cl2 N2 O9 Pt -
Comments: 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 50(26) (2007) 6692-6699
Space group: P n a 21
Cell volume: 2047.79
Cell parameters: 23.5231; 10.6395; 8.1822; 90; 90; 90;  

COD ID: 1505037
CIF file Formula: - C22 H17 N5 O2 -
Comments: 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 50(25) (2007) 6343-6355
Space group: P 1 21/c 1
Cell volume: 1887.6
Cell parameters: 10.8951; 20.05; 8.6412; 90; 90.16; 90;  

COD ID: 1505038
CIF file Formula: - C35 H36 Cl2 N4 O2 Ru -
Comments: 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 50(25) (2007) 6343-6355
Space group: P 1 c 1
Cell volume: 1606.3
Cell parameters: 9.872; 9.6208; 17.434; 90; 104.05; 90;  

COD ID: 1505039
CIF file Formula: - C36 H43 Cl2 N5 O4 Ru -
Comments: 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 50(25) (2007) 6343-6355
Space group: P -1
Cell volume: 1780.65
Cell parameters: 12.2485; 12.6418; 14.3132; 95.421; 108.122; 118.054;  

COD ID: 1505040
CIF file Formula: - C35 H36 Cl2 N4 O2 Os -
Comments: 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 50(25) (2007) 6343-6355
Space group: P 1 c 1
Cell volume: 1608.3
Cell parameters: 9.876; 9.6263; 17.46; 90; 104.32; 90;  

COD ID: 1505041
CIF file Formula: - C130 H133 Br4 Cl8 N16 O3.5 Os4 -
Comments: 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 50(25) (2007) 6343-6355
Space group: P -1
Cell volume: 3271.8
Cell parameters: 13.8319; 14.1376; 18.3912; 98.511; 107.338; 102.012;  

COD ID: 1505042
CIF file Formula: - C35.9 H42.95 Cl2 N5 O4.08 Os -
Comments: 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 50(25) (2007) 6343-6355
Space group: P -1
Cell volume: 1784.59
Cell parameters: 12.2836; 12.6756; 14.2592; 95.491; 107.998; 118.072;  

COD ID: 1505043
CIF file Formula: - C32 H32.5 Cl2 N4 O0.25 Os -
Comments: 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 50(25) (2007) 6343-6355
Space group: P -1
Cell volume: 3292.9
Cell parameters: 13.958; 14.0949; 18.3531; 96.749; 108.022; 102.05;  

COD ID: 1505044
CIF file Formula: - C36 H45 Cl2 N5 O5 Ru -
Comments: 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 50(25) (2007) 6343-6355
Space group: P 1 21/c 1
Cell volume: 3568.5
Cell parameters: 10.771; 25.04; 13.238; 90; 91.84; 90;  

COD ID: 1505680
CIF file Formula: - C23 H30 O7 -
Comments: 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 49(7) (2006) 2174-2185
Space group: P 1 21 1
Cell volume: 1130.67
Cell parameters: 8.8996; 12.0769; 10.5206; 90; 90.695; 90;  

COD ID: 1505681
CIF file Formula: - C45 H58 Br2 N2 O15 -
Comments: 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 49(6) (2006) 1891-1899
Space group: P 21 21 21
Cell volume: 4750
Cell parameters: 11.054; 20.276; 21.194; 90; 90; 90;  

COD ID: 1505682
CIF file Formula: - C27 H25 Au N O5 P S -
Comments: 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 49(13) (2006) 3933-3937
Space group: P -1
Cell volume: 1302
Cell parameters: 10.218; 12.489; 12.62; 106.208; 112.512; 104.97;  

COD ID: 1505683
CIF file Formula: - C18 H28 Cl2 N4 O Ru -
Comments: 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 49(18) (2006) 5552-5561
Space group: P -1
Cell volume: 1046.59
Cell parameters: 7.8903; 9.5995; 14.1039; 78.964; 87.859; 86.905;  

COD ID: 1505684
CIF file Formula: - C24 H38 Cl2 N4 Ru -
Comments: 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 49(18) (2006) 5552-5561
Space group: P -1
Cell volume: 1345.2
Cell parameters: 8.563; 13.044; 13.243; 110.87; 98.93; 95.91;  

COD ID: 1505685
CIF file Formula: - C18 H24 B2 F8 N6 Ru -
Comments: 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 49(18) (2006) 5552-5561
Space group: P 1 21/c 1
Cell volume: 2275.2
Cell parameters: 8.4268; 13.5307; 19.9593; 90; 91.305; 90;  

COD ID: 1505686
CIF file Formula: - C34 H52 Cl4 N4 Ru2 -
Comments: 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 49(18) (2006) 5552-5561
Space group: P -1
Cell volume: 1865
Cell parameters: 12.4321; 12.9605; 13.0867; 90.149; 117.791; 90.948;  

COD ID: 1505687
CIF file Formula: - C36 H34 B Cl N4 Ru -
Comments: 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 49(18) (2006) 5552-5561
Space group: P 1 21/n 1
Cell volume: 3039.8
Cell parameters: 13.3895; 12.5339; 18.671; 90; 104.039; 90;  

COD ID: 1506344
CIF file Formula: - C19 H29 N O5 -
Comments: 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 48(9) (2005) 3337-3343
Space group: P 1 21 1
Cell volume: 938.1
Cell parameters: 6.866; 19.559; 7.04; 90; 97.132; 90;  

COD ID: 1506345
CIF file Formula: - C30 H32 Cl3 N8 O2 Ru -
Comments: 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 48(8) (2005) 2831-2837
Space group: C 1 c 1
Cell volume: 3202.4
Cell parameters: 17.681; 11.082; 16.738; 90; 102.46; 90;  

COD ID: 1506346
CIF file Formula: - C34 H36 Cl2 N8 O2 Ru -
Comments: 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 48(8) (2005) 2831-2837
Space group: P -1
Cell volume: 1710.8
Cell parameters: 10.891; 13.279; 14.399; 65.66; 69.04; 68.36;  

COD ID: 1506347
CIF file Formula: - C21 H28 O3 -
Comments: 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 48(18) (2005) 5675-5683
Space group: P 21 21 21
Cell volume: 3581.3
Cell parameters: 10.405; 16.508; 20.85; 90; 90; 90;  

COD ID: 1506348
CIF file Formula: - C21 H28 O2 S -
Comments: 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 48(18) (2005) 5675-5683
Space group: P 21 21 21
Cell volume: 1825.6
Cell parameters: 11.153; 12.65; 12.94; 90; 90; 90;  

COD ID: 1506349
CIF file Formula: - C14 H16 Cu Fe N10 O5 S -
Comments: 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 48(5) (2005) 1671-1675
Space group: P 1 21/n 1
Cell volume: 2291.8
Cell parameters: 13.157; 13.641; 14.205; 90; 115.98; 90;  

COD ID: 1506350
CIF file Formula: - C23 H34 Cu2 Fe N14 O11 S2 -
Comments: 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 48(5) (2005) 1671-1675
Space group: P 1 21/n 1
Cell volume: 1833.8
Cell parameters: 13.946; 7.163; 18.389; 90; 93.37; 90;  

COD ID: 1506351
CIF file Formula: - C41 H60 Co2 Fe N22 O17 S4 -
Comments: 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 48(5) (2005) 1671-1675
Space group: P -1
Cell volume: 1563.9
Cell parameters: 15.278; 13.533; 7.977; 84.4; 76.78; 77.22;  

COD ID: 1506352
CIF file Formula: - C28 H38 N O6 P -
Comments: 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 48(16) (2005) 5373-5377
Space group: P 1
Cell volume: 1385.1
Cell parameters: 6.413; 13.141; 17.092; 82.02; 86.3; 76.29;  

COD ID: 1506353
CIF file Formula: - C23 H21 F4 N O4 -
Comments: 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 48(19) (2005) 6140-6155
Space group: P -1
Cell volume: 1036.98
Cell parameters: 8.8822; 9.7444; 12.9675; 76.306; 72.48; 89.873;  

COD ID: 1506354
CIF file Formula: - C9 H8 I N O2 -
Comments: 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 48(19) (2005) 6140-6155
Space group: P 1 21/c 1
Cell volume: 932.37
Cell parameters: 4.1515; 16.0162; 14.1406; 90; 97.411; 90;  

COD ID: 1506355
CIF file Formula: - C22 H32 Cl2 N2 O6 Pt -
Comments: 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 48(25) (2005) 8060-8069
Space group: P 1 21/c 1
Cell volume: 2600.2
Cell parameters: 7.7485; 18.294; 18.356; 90; 92.129; 90;  

COD ID: 1506356
CIF file Formula: - C26 H36 Cl2 N2 O6 Pt -
Comments: 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 48(25) (2005) 8060-8069
Space group: I 1 2/a 1
Cell volume: 5766.6
Cell parameters: 23.951; 7.8455; 32.732; 90; 110.353; 90;  

COD ID: 1506357
CIF file Formula: - C24 H30 Cl2 N4 O6 Pt -
Comments: 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 48(25) (2005) 8060-8069
Space group: P -1
Cell volume: 1523.4
Cell parameters: 7.8196; 12.2969; 16.4366; 81.492; 77.063; 88.498;  

COD ID: 1506358
CIF file Formula: - C20 H24 Cl2 N2 O9 Pt -
Comments: 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 48(25) (2005) 8060-8069
Space group: P -1
Cell volume: 1201.4
Cell parameters: 8.9038; 12.4327; 12.8543; 62.59; 82.906; 72.039;  

COD ID: 1506359
CIF file Formula: - C57 H58 N2 O22 -
Comments: 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 48(24) (2005) 7648-7657
Space group: P 31
Cell volume: 3711.12
Cell parameters: 15.6681; 15.6681; 17.4559; 90; 90; 120;  

COD ID: 1506804
CIF file Formula: - C19 H27 F N2 O3 -
Comments: 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 47(26) (2004) 6595-6602
Space group: P 21 21 21
Cell volume: 1964.51
Cell parameters: 9.907; 10.077; 19.678; 90; 90; 90;  

COD ID: 1507499
CIF file Formula: - C12 H13 Br Cl N3 S -
Comments: 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 44(20) (2001) 3231
Space group: P 1 21/c 1
Cell volume: 2806.12
Cell parameters: 21.335; 9.315; 14.491; 90; 102.995; 90;  

COD ID: 1507655
CIF file Formula: - C13 H15 Fe N O Se -
Comments: 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 55(10) (2012) 4652-4663
Space group: C 1 2/c 1
Cell volume: 2558
Cell parameters: 17.983; 7.4102; 19.235; 90; 93.649; 90;  

COD ID: 1507656
CIF file Formula: - C9 H11 N O Se -
Comments: 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 55(10) (2012) 4652-4663
Space group: P 1 21/n 1
Cell volume: 972.9
Cell parameters: 9.598; 8.166; 12.75; 90; 103.19; 90;  

COD ID: 1507788
CIF file Formula: - C10 H15 N3 O5 Pt -
Comments: 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 55(11) (2012) 5326-5336
Space group: P c a 21
Cell volume: 1291.6
Cell parameters: 9.4898; 15.218; 8.9436; 90; 90; 90;  

COD ID: 1507789
CIF file Formula: - C10 H12 F3 N3 O5 Pt -
Comments: 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 55(11) (2012) 5326-5336
Space group: P 1 21/c 1
Cell volume: 1400.5
Cell parameters: 18.336; 7.1871; 10.8106; 90; 100.556; 90;  

COD ID: 1508253
CIF file Formula: - C18 H27 F2 N O5 -
Comments: 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 55(13) (2012) 6061-6075
Space group: C 1 2 1
Cell volume: 1876.09
Cell parameters: 13.6384; 7.1514; 19.5985; 90; 101.048; 90;  

COD ID: 1508515
CIF file Formula: - C10.5 H17 Cl2 N2 O4.5 Pt -
Comments: 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 55(17) (2012) 7571-7582
Space group: P 1 21/c 1
Cell volume: 3190.7
Cell parameters: 13.66; 9.867; 23.937; 90; 98.52; 90;  

COD ID: 1508516
CIF file Formula: - C22 H20 Cu N2 O2 -
Comments: 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 55(23) (2012) 10448-10459
Space group: P -1
Cell volume: 1321.9
Cell parameters: 9.242; 10.288; 14.494; 77.219; 84.291; 80.289;  

COD ID: 1508517
CIF file Formula: - C23 H22 Fe N2 O2 -
Comments: 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 55(20) (2012) 8790-8798
Space group: P 1 21/c 1
Cell volume: 1799.91
Cell parameters: 22.584; 7.59176; 10.5047; 90; 92.039; 90;  

COD ID: 1508518
CIF file Formula: - C23 H24 Fe N2 O -
Comments: 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 55(20) (2012) 8790-8798
Space group: P -1
Cell volume: 952.04
Cell parameters: 7.455; 10.3389; 13.2992; 72.296; 81.3454; 78.354;  

COD ID: 1508519
CIF file Formula: - C25 H26 Fe N2 O2 -
Comments: 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 55(20) (2012) 8790-8798
Space group: P c a 21
Cell volume: 4105
Cell parameters: 19.7267; 5.7377; 36.268; 90; 90; 90;  

COD ID: 1508520
CIF file Formula: - C7 H17 Cl2 F3 N2 O4 Pt -
Comments: 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 55(24) (2012) 11052-11061
Space group: P -1
Cell volume: 711.98
Cell parameters: 6.1836; 8.0658; 15.5374; 102.217; 92.75; 108.655;  

COD ID: 1508820
CIF file Formula: - C12 H22 Cl2 N2 O8 Pt -
Comments: 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 56(1) (2013) 330-344
Space group: P -1
Cell volume: 891.63
Cell parameters: 8.2185; 10.0375; 12.4165; 67.002; 71.136; 84.577;  

COD ID: 1508916
CIF file Formula: - C18 H18 Cu N6 S2 -
Comments: 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 56(3) (2013) 722-734
Space group: P b c n
Cell volume: 1897.4
Cell parameters: 31.372; 7.5677; 7.9918; 90; 90; 90;  

COD ID: 1508917
CIF file Formula: - C49 H54 Cl2 Cu2 N12 S4 -
Comments: 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 56(3) (2013) 722-734
Space group: P 1 21/c 1
Cell volume: 5201.5
Cell parameters: 15.1825; 11.7338; 29.6982; 90; 100.534; 90;  

COD ID: 1508918
CIF file Formula: - C14 H24 Cu N6 S2 -
Comments: 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 56(3) (2013) 722-734
Space group: P -1
Cell volume: 1733.6
Cell parameters: 7.58; 12.83; 18.298; 98.489; 99.605; 91.102;  

COD ID: 1511779
CIF file Formula: - C21 H26 F2 O4 -
Comments: 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 56(6) (2013) 2456-2465
Space group: P 1 21/c 1
Cell volume: 1886
Cell parameters: 20.784; 10.63; 8.5364; 90; 90.131; 90;  

COD ID: 1511977
CIF file Formula: - C21 H25 F N O2.5 -
Comments: 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 56(9) (2013) 3478-3491
Space group: C 1 2/c 1
Cell volume: 3652
Cell parameters: 21.457; 5.787; 29.727; 90; 98.372; 90;  

COD ID: 1512127
CIF file Formula: - C29 H29 Cl2 Fe N2 O P Pd -
Comments: 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 56(14) (2013) 5806
Space group: P -1
Cell volume: 1397.4
Cell parameters: 9.942; 11.73; 13.316; 85.63; 81.75; 65.43;  

COD ID: 1512128
CIF file Formula: - C25 H22 Cl5 N2 P Pd -
Comments: 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 56(14) (2013) 5806
Space group: P 1 21/n 1
Cell volume: 2676.5
Cell parameters: 13.102; 14.328; 15.347; 90; 111.72; 90;  

COD ID: 1512249
CIF file Formula: - C24 H27 Cl Cu N6 O P -
Comments: 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 56(18) (2013) 7416-7430
Space group: P 1 21/n 1
Cell volume: 2600.2
Cell parameters: 8.343; 15.605; 20.06; 90; 95.36; 90;  

COD ID: 1512250
CIF file Formula: - C29 H34 Br Cu N9 O2 P -
Comments: 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 56(18) (2013) 7416-7430
Space group: C 1 2/c 1
Cell volume: 6409
Cell parameters: 39.605; 14.234; 11.434; 90; 96.11; 90;  

COD ID: 1513077
CIF file Formula: - C22 H26 O7 -
Comments: 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 56(21) (2013) 8814
Space group: P 1 21 1
Cell volume: 973.2
Cell parameters: 8.4083; 10.1331; 11.461; 90; 94.736; 90;  

COD ID: 1513802
CIF file Formula: - C36 H46 Cl N5 O6 S -
Comments: 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 57(5) (2014) 1855-1879
Space group: C 1 2 1
Cell volume: 3701.9
Cell parameters: 28.087; 11.9998; 10.9846; 90; 90.761; 90;  

COD ID: 1514350
CIF file Formula: - C21 H18 Br2 F N3 O -
Comments: 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 57(9) (2014) 3746-3754
Space group: P 21 21 2
Cell volume: 1944.7
Cell parameters: 19.716; 23.201; 4.2513; 90; 90; 90;  

COD ID: 1516003
CIF file Formula: - C10 H17 N5 O6 -
Comments: 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 56(4) (2013) 1730-1738
Space group: P 21 21 21
Cell volume: 1237.2
Cell parameters: 7.1785; 10.0813; 17.096; 90; 90; 90;  

COD ID: 1516882
CIF file Formula: - C14 H13 I O2 -
Comments: 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 57(14) (2014) 6030-6042
Space group: P b c a
Cell volume: 2601.6
Cell parameters: 7.8201; 15.7081; 21.1791; 90; 90; 90;  

COD ID: 1516883
CIF file Formula: - C14 H13 I O2 -
Comments: 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 57(14) (2014) 6030-6042
Space group: P n a 21
Cell volume: 1249.9
Cell parameters: 6.1079; 7.2239; 28.327; 90; 90; 90;  

COD ID: 1517164
CIF file Formula: - C23 H25 Cl F6 N3 O P Ru -
Comments: 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 57(14) (2014) 6043-6059
Space group: P 1 21/n 1
Cell volume: 2474.9
Cell parameters: 9.887; 18.473; 14.002; 90; 104.589; 90;  

COD ID: 1517245
CIF file Formula: - C16 H28 N4 O10 Pt -
Comments: 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 57(15) (2014) 6751-6764
Space group: P 21 21 21
Cell volume: 2206.3
Cell parameters: 8.9059; 11.2218; 22.076; 90; 90; 90;  

COD ID: 1517246
CIF file Formula: - C16 H31 N3 O11 Pt -
Comments: 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 57(15) (2014) 6751-6764
Space group: P 1 21/n 1
Cell volume: 2217.81
Cell parameters: 13.8623; 8.618; 18.7397; 90; 97.841; 90;  

COD ID: 1517409
CIF file Formula: - C15 H23 N O3 -
Comments: 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 57(16) (2014) 7098-7112
Space group: P 21 21 21
Cell volume: 1477.8
Cell parameters: 11.012; 11.015; 12.183; 90; 90; 90;  

COD ID: 1517410
CIF file Formula: - C15 H20 O3 -
Comments: 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 57(16) (2014) 7098-7112
Space group: P 21 21 21
Cell volume: 1396.2
Cell parameters: 6.1945; 10.289; 21.907; 90; 90; 90;  

COD ID: 1517447
CIF file Formula: - C46 H32 F12 N6 O2 P2 Ru -
Comments: 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 57(17) (2014) 7280-7292
Space group: F d d 2
Cell volume: 17480.4
Cell parameters: 43.6636; 43.3688; 9.2311; 90; 90; 90;  

COD ID: 1518125
CIF file Formula: - C21 H25 F N6 O3 -
Comments: 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 57(21) (2014) 8792-8816
Space group: P 1 21 1
Cell volume: 2034.19
Cell parameters: 9.9016; 10.9184; 19.2975; 90; 102.826; 90;  

COD ID: 1518235
CIF file Formula: - C15 H33 N O5 S -
Comments: 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 57(22) (2014) 9644-9657
Space group: C 1 2 1
Cell volume: 1916.7
Cell parameters: 17.9092; 6.1043; 17.9815; 90; 102.833; 90;  

COD ID: 1518236
CIF file Formula: - C13 H27 N O4 S -
Comments: 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 57(22) (2014) 9644-9657
Space group: P 1 21 1
Cell volume: 1638.9
Cell parameters: 6.0994; 22.475; 11.962; 90; 91.895; 90;  

COD ID: 1518373
CIF file Formula: - C34 H33 Cl F6 N2 O P2 Ru -
Comments: 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 57(23) (2014) 9995-10012
Space group: C 1 2/c 1
Cell volume: 6927.1
Cell parameters: 37.882; 10.817; 17.854; 90; 108.766; 90;  

COD ID: 1518628
CIF file Formula: - C11 H17 Cl F N O Pt S -
Comments: 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 58(3) (2015) 1320-1336
Space group: P 1 21/c 1
Cell volume: 1377.34
Cell parameters: 5.9315; 12.1005; 19.7; 90; 103.067; 90;  

COD ID: 1518629
CIF file Formula: - C31 H26 Cl F9 N O P Pt -
Comments: 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 58(3) (2015) 1320-1336
Space group: P 1 21/c 1
Cell volume: 3064
Cell parameters: 17.3951; 14.9557; 11.9109; 90; 98.576; 90;  

COD ID: 1518891
CIF file Formula: - C16 H15 N O2 S -
Comments: 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
Space group: P 21 21 21
Cell volume: 1423.73
Cell parameters: 9.29143; 10.36338; 14.7858; 90; 90; 90;  

COD ID: 1519611
CIF file Formula: - C12 H15 F N6 O4 -
Comments: 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 58(9) (2015) 3693-3703
Space group: P 43
Cell volume: 1505.6
Cell parameters: 7.3545; 7.3545; 27.835; 90; 90; 90;  

COD ID: 1520062
CIF file Formula: - C40 H23 F12 N14 O0.5 P2 Ru -
Comments: 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 58(11) (2015) 4494-4505
Space group: P -1
Cell volume: 1980.72
Cell parameters: 9.2489; 12.1579; 18.0824; 82.455; 82.843; 81.221;  

COD ID: 1520217
CIF file Formula: - C33 H38 N4 O6 -
Comments: 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 58(11) (2015) 4624-4637
Space group: P 21 21 21
Cell volume: 3072.8
Cell parameters: 11.4867; 12.742; 20.9942; 90; 90; 90;  

COD ID: 1529317
CIF file Formula: - C16 H14 I N5 -
Comments: 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 58(15) (2015) 5930-5941
Space group: P 1 21 1
Cell volume: 811.292
Cell parameters: 8.499; 8.394; 11.73; 90; 104.19; 90;  

COD ID: 1529429
CIF file Formula: - C15 H17 F3 O3 -
Comments: 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 58(17) (2015) 7007-7020
Space group: P 21 21 21
Cell volume: 1440.9
Cell parameters: 8.511; 11.945; 14.173; 90; 90; 90;  

COD ID: 1529467
CIF file Formula: - C18 H15 N3 -
Comments: 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 58(17) (2015) 6972-6983
Space group: P 1 21/c 1
Cell volume: 2931.3
Cell parameters: 15.885; 7.4464; 25.627; 90; 104.762; 90;  

COD ID: 1529468
CIF file Formula: - C20 H17 N3 -
Comments: 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 58(17) (2015) 6972-6983
Space group: P 1 21/c 1
Cell volume: 3302.1
Cell parameters: 17.171; 7.611; 25.394; 90; 95.737; 90;  

COD ID: 1533374
CIF file Formula: - C30 H33 Cl F3 Ir N2 O2 -
Comments: 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 58(18) (2015) 7310-7327
Space group: P 1 21/n 1
Cell volume: 2824.1
Cell parameters: 11.3662; 17.1523; 15.528; 90; 111.111; 90;  

COD ID: 1533375
CIF file Formula: - C30 H32 Cl F3 N2 O2 Ru -
Comments: 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 58(18) (2015) 7310-7327
Space group: P 1 21/c 1
Cell volume: 2854.5
Cell parameters: 12.5656; 17.1429; 13.9971; 90; 108.785; 90;  

COD ID: 1542365
CIF file Formula: - C22 H17 F O3 S -
Comments: 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 59(1) (2016) 219-237
Space group: P -1
Cell volume: 897.45
Cell parameters: 5.7185; 11.8378; 13.7061; 79.111; 86.121; 80.29;  

COD ID: 1542627
CIF file Formula: - C23 H25 N2 O6 Re -
Comments: 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 59(3) (2016) 934-946
Space group: P -1
Cell volume: 1122.4
Cell parameters: 9.569; 9.937; 12.748; 89.068; 68.454; 84.701;  

COD ID: 1545873
CIF file Formula: - C29 H35 N5 O5 S4 -
Comments: 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)
Space group: P 1 21 1
Cell volume: 1591.8
Cell parameters: 10.8556; 8.4638; 17.443; 90; 96.664; 90;  

COD ID: 1545900
CIF file Formula: - C25 H31 N O2 -
Comments: 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 60(9) (2017) 3606-3617
Space group: P 1 21 1
Cell volume: 1072.62
Cell parameters: 5.4583; 10.396; 19.0896; 90; 98.026; 90;  

COD ID: 1545901
CIF file Formula: - C22 H28 O4 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 2044.9
Cell parameters: 6.1077; 15.287; 21.901; 90; 90; 90;  

COD ID: 1545902
CIF file Formula: - C23 H27 N O4 -
Comments: 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)
Space group: P 1 21 1
Cell volume: 1056.5
Cell parameters: 10.0156; 6.613; 15.9543; 90; 91.121; 90;  

COD ID: 1545922
CIF file Formula: - C37 H39 N O5 -
Comments: 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 60(7) (2017) 2669-2684
Space group: P 21 21 21
Cell volume: 3255.5
Cell parameters: 9.0661; 10.4931; 34.221; 90; 90; 90;  

COD ID: 1546199
CIF file Formula: - C25 H24 N2 O3 -
Comments: 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 60(10) (2017) 4503-4509
Space group: P 21 21 21
Cell volume: 2098.5
Cell parameters: 12.237; 12.4525; 13.7714; 90; 90; 90;  

COD ID: 1546508
CIF file Formula: - C31 H32 N6 Ni O3 -
Comments: 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 60(14) (2017) 6408-6427
Space group: P 1 21 1
Cell volume: 2809.5
Cell parameters: 10.0992; 20.5006; 13.57; 90; 90.2639; 90;  

COD ID: 1546982
CIF file Formula: - C32 H35 N3 Ni O3 -
Comments: 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 60(14) (2017) 6408-6427
Space group: P 1 21 1
Cell volume: 2810.6
Cell parameters: 11.1064; 21.5351; 12.1674; 90; 105.031; 90;  

COD ID: 1547325
CIF file Formula: - C35.5 H41 Fe N O7 -
Comments: 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 60(20) (2017) 8358-8368
Space group: P -1
Cell volume: 3367.79
Cell parameters: 9.6462; 11.3462; 34.2707; 81.024; 83.266; 65.585;  

COD ID: 1547327
CIF file Formula: - C31 H29 Fe N O4 -
Comments: 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 60(20) (2017) 8358-8368
Space group: P 1 21/n 1
Cell volume: 2527.8
Cell parameters: 11.7418; 16.8025; 13.8536; 90; 112.354; 90;  

COD ID: 1547519
CIF file Formula: - C38 H39 F2 N5 O3 -
Comments: 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 60(22) (2017) 9400-9406
Space group: P 1 21 1
Cell volume: 2069.21
Cell parameters: 12.1734; 11.7178; 15.5279; 90; 110.903; 90;  

COD ID: 1548826
CIF file Formula: - C21 H17 Br F3 N3 O3 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 4363.1
Cell parameters: 10.3211; 19.696; 21.463; 90; 90; 90;  

COD ID: 1548835
CIF file Formula: - C23 H23 N O4 -
Comments: 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)
Space group: P 1 21/c 1
Cell volume: 1906.3
Cell parameters: 12.8609; 16.719; 8.987; 90; 99.434; 90;  

COD ID: 1552487
CIF file Formula: - C21 H23 F3 N4 O2 S2 -
Comments: 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)
Space group: P 1 21/n 1
Cell volume: 4460.3
Cell parameters: 17.147; 12.1241; 21.6325; 90; 97.3465; 90;  

COD ID: 1552488
CIF file Formula: - C13 H15 N3 O5 S -
Comments: 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)
Space group: P 1 21/c 1
Cell volume: 1500.92
Cell parameters: 12.3726; 11.22; 10.9487; 90; 99.0665; 90;  

COD ID: 1552489
CIF file Formula: - C26 H30 F3 N7 O9 -
Comments: 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)
Space group: P 1
Cell volume: 713.03
Cell parameters: 5.0591; 10.9615; 13.2; 103.037; 90.846; 90.3108;  

COD ID: 1552490
CIF file Formula: - C13 H18 O4 -
Comments: 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)
Space group: P 1 21 1
Cell volume: 1326.88
Cell parameters: 5.7618; 19.4824; 11.8204; 90; 90.0232; 90;  

COD ID: 1552491
CIF file Formula: - C14 H22 O5 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 1470.2
Cell parameters: 5.7488; 9.3963; 27.2172; 90; 90; 90;  

COD ID: 1552558
CIF file Formula: - C27 H29 N5 O3 -
Comments: 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 62(17) (2019) 7923-7940
Space group: P 1
Cell volume: 1170.2
Cell parameters: 8.6537; 8.8678; 16.7811; 77.756; 82.545; 68.655;  

COD ID: 1552559
CIF file Formula: - C19 H12 Br N O4 -
Comments: 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 62(13) (2019) 6315-6329
Space group: P b c a
Cell volume: 3289
Cell parameters: 7.513; 13.49; 32.45; 90; 90; 90;  

COD ID: 1552560
CIF file Formula: - C10 H13 F N2 O5 -
Comments: 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 62(13) (2019) 6346-6362
Space group: P 32 2 1
Cell volume: 1658.97
Cell parameters: 6.6465; 6.6465; 43.3632; 90; 90; 120;  

COD ID: 1552561
CIF file Formula: - C11 H16 F2 N5 O4.5 -
Comments: 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 62(13) (2019) 6346-6362
Space group: P 1 21 1
Cell volume: 1320.99
Cell parameters: 10.20373; 6.97368; 18.69692; 90; 96.8278; 90;  

COD ID: 1552562
CIF file Formula: - C10 H12 F2 N2 O5 -
Comments: 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 62(13) (2019) 6346-6362
Space group: P 21 21 21
Cell volume: 1122.36
Cell parameters: 5.8735; 13.5166; 14.1374; 90; 90; 90;  

COD ID: 1552563
CIF file Formula: - C36 H22 F6 Ir N6 P S2 -
Comments: 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 62(7) (2019) 3311-3322
Space group: P -1
Cell volume: 3508.7
Cell parameters: 13.4535; 16.0914; 19.2715; 111.899; 93.037; 111.657;  

COD ID: 1552564
CIF file Formula: - C24 H26 N2 O5 -
Comments: 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 62(9) (2019) 4500-4525
Space group: P 21 21 21
Cell volume: 2089.7
Cell parameters: 5.3744; 13.834; 28.1059; 90; 90; 90;  

COD ID: 1552565
CIF file Formula: - C24 H26 N2 O4 -
Comments: 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 62(9) (2019) 4500-4525
Space group: P 1 21 1
Cell volume: 2099.7
Cell parameters: 11.4081; 16.2769; 12.6451; 90; 116.589; 90;  

COD ID: 1552566
CIF file Formula: - C17 H17 Cl F3 N5 S -
Comments: 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 62(3) (2019) 1643-1656
Space group: P -1
Cell volume: 904.26
Cell parameters: 6.853; 9.4417; 14.5253; 95.002; 90.639; 104.895;  

COD ID: 1553249
CIF file Formula: - C21 H24 O5 -
Comments: 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 58(5) (2015) 2538-2546
Space group: P 21 21 21
Cell volume: 1804.57
Cell parameters: 4.9653; 10.6228; 34.2129; 90; 90; 90;  

COD ID: 1553250
CIF file Formula: - C23 H31 F N3 O10 P -
Comments: 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 59(8) (2016) 3661-3670
Space group: C 1 2 1
Cell volume: 2761.9
Cell parameters: 30.024; 7.0591; 13.29; 90; 101.32; 90;  

COD ID: 1553251
CIF file Formula: - C41.5 H70 N7 O13 -
Comments: 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 59(11) (2016) 5368-5376
Space group: P 21 21 21
Cell volume: 5070.8
Cell parameters: 13.571; 17.6203; 21.2057; 90; 90; 90;  

COD ID: 1553252
CIF file Formula: - C41 H63 N7 O9 -
Comments: 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 59(11) (2016) 5368-5376
Space group: P 21 21 21
Cell volume: 8740.3
Cell parameters: 13.1244; 13.601; 48.964; 90; 90; 90;  

COD ID: 1553253
CIF file Formula: - C19 H23 Cl F N O4 S -
Comments: 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 61(11) (2018) 4810-4831
Space group: P 1 21/c 1
Cell volume: 1889.4
Cell parameters: 22.01; 9.223; 9.454; 90; 100.101; 90;  

COD ID: 1553254
CIF file Formula: - C27 H28 Br N5 O3 -
Comments: 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 61(10) (2018) 4608-4627
Space group: P 1 21 1
Cell volume: 2588.6
Cell parameters: 13.774; 18.775; 10.658; 90; 110.084; 90;  

COD ID: 1553255
CIF file Formula: - C12 H11 N O3 -
Comments: 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 61(10) (2018) 4608-4627
Space group: P 21 21 21
Cell volume: 1065.56
Cell parameters: 6.917; 8.4769; 18.1729; 90; 90; 90;  

COD ID: 1553256
CIF file Formula: - C26 H20 F N5 O2 -
Comments: 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 61(14) (2018) 6110-6120
Space group: P -1
Cell volume: 1072.75
Cell parameters: 7.7758; 10.3458; 14.6505; 71.053; 75.006; 80.624;  

COD ID: 1553257
CIF file Formula: - C H O -
Comments: 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 61(13) (2018) 5664-5678
Space group: P 21 21 21
Cell volume: 2898.8
Cell parameters: 6.9288; 7.9172; 52.844; 90; 90; 90;  

COD ID: 1553258
CIF file Formula: - C16 H20 O5 -
Comments: 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 61(13) (2018) 5664-5678
Space group: P 43 21 2
Cell volume: 2952.2
Cell parameters: 8.0784; 8.0784; 45.237; 90; 90; 90;  

COD ID: 1553259
CIF file Formula: - C16 H20 O5 -
Comments: 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 61(13) (2018) 5664-5678
Space group: P 1 21 1
Cell volume: 1416.5
Cell parameters: 7.7904; 11.4929; 16.2869; 90; 103.739; 90;  

COD ID: 1553260
CIF file Formula: - C21 H25 F2 N3 O2 -
Comments: 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 61(13) (2018) 5664-5678
Space group: P 21 21 21
Cell volume: 1500.7
Cell parameters: 7.5165; 8.0959; 24.661; 90; 90; 90;  

COD ID: 1553261
CIF file Formula: - C27 H32 N2 O4 -
Comments: 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 61(22) (2018) 9908-9930
Space group: P 1 21/c 1
Cell volume: 2259.82
Cell parameters: 9.41991; 10.1144; 23.7285; 90; 91.6653; 90;  

COD ID: 1553262
CIF file Formula: - C29.2 H31.8 Cl Ir N5 O0.2 -
Comments: 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 61(16) (2018) 7330-7344
Space group: P -1
Cell volume: 2715.65
Cell parameters: 9.804; 15.8991; 18.4457; 82.7271; 86.7456; 72.239;  

COD ID: 1553263
CIF file Formula: - C18.75 H26 Cl Ir N5 O0.75 -
Comments: 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 61(16) (2018) 7330-7344
Space group: P b c a
Cell volume: 3920.67
Cell parameters: 11.78544; 14.43434; 23.04719; 90; 90; 90;  

COD ID: 1553264
CIF file Formula: - C26 H23 N3 O3 -
Comments: 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 61(23) (2018) 10488-10501
Space group: P -1
Cell volume: 1065.9
Cell parameters: 7.738; 10.534; 14.044; 70.163; 86.367; 81.901;  

COD ID: 1553265
CIF file Formula: - C12 H11.556 N0.889 O0.889 -
Comments: 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 61(23) (2018) 10488-10501
Space group: P 1 21/c 1
Cell volume: 2140.64
Cell parameters: 12.27; 21.5852; 8.2015; 90; 99.774; 90;  

COD ID: 1553266
CIF file Formula: - C26 H24 N2 O2 -
Comments: 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 61(23) (2018) 10488-10501
Space group: P 1 21/c 1
Cell volume: 1992.6
Cell parameters: 10.2122; 16.083; 12.5447; 90; 104.737; 90;  

COD ID: 1553267
CIF file Formula: - C12 H22 Cl Cu N5 O4 S -
Comments: 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 62(2) (2019) 512-530
Space group: P -1
Cell volume: 873.29
Cell parameters: 9.2626; 9.5087; 11.0617; 89.565; 76.519; 67.742;  

COD ID: 1553268
CIF file Formula: - C15 H23 Cl Cu N6 O2 S -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/c 1
Cell volume: 1946.37
Cell parameters: 9.3959; 19.8889; 10.9744; 90; 108.366; 90;  

COD ID: 1553269
CIF file Formula: - C13 H18 Cl Cu N5 O S -
Comments: 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 62(2) (2019) 512-530
Space group: C 1 2/c 1
Cell volume: 3210.3
Cell parameters: 15.7566; 14.2967; 14.2703; 90; 92.971; 90;  

COD ID: 1553270
CIF file Formula: - C16 H23 N5 O2 S -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/c 1
Cell volume: 1684.6
Cell parameters: 13.3622; 5.8899; 21.414; 90; 91.631; 90;  

COD ID: 1553271
CIF file Formula: - C12 H17 N5 O S -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/c 1
Cell volume: 1424.6
Cell parameters: 11.544; 13.204; 10.086; 90; 112.081; 90;  

COD ID: 1553272
CIF file Formula: - C18 H21 N5 O S -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/n 1
Cell volume: 1751.09
Cell parameters: 7.1287; 15.0536; 16.4704; 90; 97.81; 90;  

COD ID: 1553273
CIF file Formula: - C48.75 H69 Cl3 Cu3 N15 O3.75 S3 -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/n 1
Cell volume: 5589.4
Cell parameters: 24.702; 9.1959; 25.064; 90; 100.971; 90;  

COD ID: 1553274
CIF file Formula: - C14 H21 N5 O S -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/c 1
Cell volume: 1505.68
Cell parameters: 6.1236; 7.95; 30.956; 90; 92.419; 90;  

COD ID: 1553275
CIF file Formula: - C13 H19 N5 O S -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/c 1
Cell volume: 1524.92
Cell parameters: 22.7776; 6.8585; 9.88; 90; 98.889; 90;  

COD ID: 1553276
CIF file Formula: - C49.75 H73 Cl3 Cu3 N15 O7.75 S3 -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/n 1
Cell volume: 5913.8
Cell parameters: 22.2413; 8.3324; 31.9121; 90; 90.5654; 90;  

COD ID: 1553277
CIF file Formula: - C19 H24 Cl Cu N5 O2 S -
Comments: 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 62(2) (2019) 512-530
Space group: P 1 21/c 1
Cell volume: 2080.9
Cell parameters: 16.5043; 17.7857; 7.1311; 90; 96.241; 90;  

COD ID: 1553278
CIF file Formula: - C9 H7 Cl N6 -
Comments: 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 61(20) (2018) 9347-9359
Space group: P 21 21 21
Cell volume: 1060.2
Cell parameters: 5.436; 9.003; 21.664; 90; 90; 90;  

COD ID: 1553279
CIF file Formula: - C9 H7 Cl N4 -
Comments: 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 61(20) (2018) 9347-9359
Space group: P 1 21/n 1
Cell volume: 887.07
Cell parameters: 8.2465; 6.6263; 16.392; 90; 97.969; 90;  

COD ID: 1557183
CIF file Formula: - C26 H28 N4 O5 -
Comments: 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)
Space group: P 41
Cell volume: 2372.2
Cell parameters: 11.7728; 11.7728; 17.1159; 90; 90; 90;  

COD ID: 1557184
CIF file Formula: - C13 H15 N3 O5 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 1378.46
Cell parameters: 8.4194; 8.5433; 19.1641; 90; 90; 90;  

COD ID: 1557185
CIF file Formula: - C25 H23 F4 N5 O5 -
Comments: 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)
Space group: P 1
Cell volume: 2435.42
Cell parameters: 10.1492; 10.1392; 25.2626; 96.515; 96.515; 107.35;  

COD ID: 1557186
CIF file Formula: - C15 H14 N4 O2 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 2794.9
Cell parameters: 5.8178; 16.9835; 28.2863; 90; 90; 90;  

COD ID: 1557313
CIF file Formula: - C30 H44 O5 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 2908.55
Cell parameters: 10.5518; 16.1297; 17.0893; 90; 90; 90;  

COD ID: 1557314
CIF file Formula: - C33 H40 O4 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 2728.58
Cell parameters: 9.4737; 15.6173; 18.4421; 90; 90; 90;  

COD ID: 1557716
CIF file Formula: - C30 H27 Cl F6 Ir N2 P -
Comments: 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)
Space group: C 1 2/c 1
Cell volume: 5538.9
Cell parameters: 29.0834; 11.8532; 17.8688; 90; 115.95; 90;  

COD ID: 1557717
CIF file Formula: - C27.75 H28.75 Cl2.25 F6 Ir N2 P -
Comments: 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)
Space group: P -1
Cell volume: 1499.15
Cell parameters: 8.8214; 12.811; 13.5282; 81.1829; 82.9683; 87.8789;  

COD ID: 1557718
CIF file Formula: - C28 H26 F6 Ir N2 P -
Comments: 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)
Space group: P 1 21/c 1
Cell volume: 2522.46
Cell parameters: 15.8944; 10.8142; 15.7843; 90; 111.606; 90;  

COD ID: 1557719
CIF file Formula: - C27 H25 Cl3 F8 Ir N2 P -
Comments: 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)
Space group: P -1
Cell volume: 1466.03
Cell parameters: 8.8857; 11.9211; 14.3535; 84.168; 86.455; 75.92;  

COD ID: 1557720
CIF file Formula: - C26 H26 F6 Ir N2 P -
Comments: 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)
Space group: P 1 21/c 1
Cell volume: 2446.2
Cell parameters: 15.2558; 10.7013; 15.9682; 90; 110.221; 90;  

COD ID: 1558132
CIF file Formula: - C20 H24 Cl N O4 -
Comments: 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)
Space group: P 1 21/n 1
Cell volume: 3695.56
Cell parameters: 22.7581; 7.6989; 23.0256; 90; 113.649; 90;  

COD ID: 1558317
CIF file Formula: - C20 H20 F8 N4 O5 S -
Comments: 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)
Space group: P 1 21 1
Cell volume: 1239.86
Cell parameters: 6.12766; 20.247; 10.0261; 90; 94.623; 90;  

COD ID: 1558719
CIF file Formula: - C19 H16 F6 N2 O3 -
Comments: 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)
Space group: P 1 21/n 1
Cell volume: 3867.5
Cell parameters: 9.449; 19.372; 21.3178; 90; 97.644; 90;  

COD ID: 1558720
CIF file Formula: - C22 H26 N2 O3 -
Comments: 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)
Space group: P c c n
Cell volume: 4455.89
Cell parameters: 21.4182; 22.3478; 9.3093; 90; 90; 90;  

COD ID: 1558788
CIF file Formula: - C17.75 H23 F N3 O4.75 S -
Comments: 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)
Space group: P 1 21 1
Cell volume: 7713.78
Cell parameters: 12.14978; 26.7382; 23.8054; 90; 94.0929; 90;  

COD ID: 1558935
CIF file Formula: - C18 H19 N3 O3 -
Comments: 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)
Space group: P 1 21/n 1
Cell volume: 1607.23
Cell parameters: 13.4672; 5.79643; 20.7574; 90; 97.299; 90;  

COD ID: 1559109
CIF file Formula: - C30 H38 O9 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 2681.67
Cell parameters: 7.402; 13.4298; 26.9766; 90; 90; 90;  

COD ID: 1559410
CIF file Formula: - C28 H27 N3 O7 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 2469.63
Cell parameters: 7.22366; 16.5577; 20.6478; 90; 90; 90;  

COD ID: 1559411
CIF file Formula: - C32 H26 N4 O5.5 -
Comments: 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)
Space group: P -1
Cell volume: 1333.67
Cell parameters: 10.6126; 11.4102; 13.3071; 95.819; 112.387; 111.273;  

COD ID: 1559412
CIF file Formula: - C31 H28 N4 O5 -
Comments: 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)
Space group: R 3 :H
Cell volume: 6322.8
Cell parameters: 24.2245; 24.2245; 12.4413; 90; 90; 120;  

COD ID: 1559413
CIF file Formula: - C29 H28 N4 O6 -
Comments: 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)
Space group: P 1 21 1
Cell volume: 2521.64
Cell parameters: 15.4258; 8.2007; 20.1539; 90; 98.481; 90;  

COD ID: 1559414
CIF file Formula: - C37 H29 N5 O5 -
Comments: 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)
Space group: P 21 21 21
Cell volume: 2866.4
Cell parameters: 9.05425; 14.2458; 22.2227; 90; 90; 90;  

COD ID: 1559415
CIF file Formula: - C12 H18 O2 Si -
Comments: 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)
Space group: P 1 21/c 1
Cell volume: 1253
Cell parameters: 14.814; 7.972; 10.798; 90; 100.7; 90;  

COD ID: 1559416
CIF file Formula: - C13 H18 O2 -
Comments: 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)
Space group: P 1 21/c 1
Cell volume: 1162.9
Cell parameters: 14.465; 7.815; 10.435; 90; 99.66; 90;  

COD ID: 1560800
CIF file Formula: - C23 H28.5 Cl1.5 N8 O0.25 S2 Zn -
Comments: 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 64(4) (2021) 2024-2045
Space group: C 1 2/c 1
Cell volume: 2655.3
Cell parameters: 14.257; 11.4474; 17.156; 90; 108.496; 90;  

COD ID: 1560801
CIF file Formula: - C32 H30 N8 O S2 Zn -
Comments: 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 64(4) (2021) 2024-2045
Space group: P 1 21/c 1
Cell volume: 3000.5
Cell parameters: 10.3073; 29.5898; 9.8383; 90; 90.5116; 90;  

COD ID: 1561376
CIF file Formula: - C23 H27 F2 N5 O2 -
Comments: 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)
Space group: C 1 2 1
Cell volume: 4338.1
Cell parameters: 36.459; 8.6753; 13.8617; 90; 98.333; 90;  

COD ID: 1561377
CIF file Formula: - C23 H28 F N5 O2 -
Comments: 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)
Space group: P -1
Cell volume: 1118.23
Cell parameters: 9.8391; 11.1859; 11.8823; 72.632; 89.776; 64.843;  

COD ID: 1561876
CIF file Formula: - C13 H11 Cl Cu N4 S2 -
Comments: 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)
Space group: P -1
Cell volume: 755
Cell parameters: 8.6462; 9.7989; 10.1011; 68.887; 71.065; 82.137;  

COD ID: 1561877
CIF file Formula: - C26 H22 Cu2 N10 O6 S4 -
Comments: 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)
Space group: P -1
Cell volume: 797.05
Cell parameters: 7.9731; 9.8264; 10.9176; 76.501; 85.908; 73.399;  

COD ID: 1561878
CIF file Formula: - C26 H22 Br3 Cu3 N8 S4 -
Comments: 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)
Space group: C 1 2/c 1
Cell volume: 3243.3
Cell parameters: 10.7395; 16.0006; 18.9882; 90; 96.286; 90;  

COD ID: 1562742
CIF file Formula: - C68 H100 F4 N6 O21 S4 -
Comments: 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)
Space group: C 1 2 1
Cell volume: 3655
Cell parameters: 32.412; 6.476; 23.549; 90; 132.313; 90;  

COD ID: 1562962
CIF file Formula: - C21 H17 Cl2 N3 O2 -
Comments: 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)
Space group: C 1 2/c 1
Cell volume: 3739
Cell parameters: 19.6265; 12.6274; 17.4555; 90; 120.196; 90;  

COD ID: 1562963
CIF file Formula: - C24 H22 Cl5 N3 O3 -
Comments: 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)
Space group: P -1
Cell volume: 1274.4
Cell parameters: 9.9578; 11.0634; 12.0224; 82.132; 78.467; 81.112;  

COD ID: 1562964
CIF file Formula: - C20 H17 Cl2 N3 O3 -
Comments: 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)
Space group: P 1 21/n 1
Cell volume: 3773
Cell parameters: 10.138; 14.487; 25.836; 90; 96.065; 90;  

COD ID: 1562965
CIF file Formula: - C20.33333 H16.33333 Cl3 F3 N3 O2 -
Comments: 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)
Space group: P 1 21/c 1
Cell volume: 6664.1
Cell parameters: 21.8663; 13.134; 23.2675; 90; 94.217; 90;  

COD ID: 1562966
CIF file Formula: - C21 H21 Cl2 N3 O4 -
Comments: 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)
Space group: P 1 21 1
Cell volume: 3026.5
Cell parameters: 12.9023; 12.742; 18.9596; 90; 103.842; 90;  

COD ID: 1564530
CIF file Formula: - C40 H59 N O5 -
Comments: 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 64(16) (2021) 12181-12199
Space group: P 43 21 2
Cell volume: 8391.2
Cell parameters: 23.7717; 23.7717; 14.8492; 90; 90; 90;  

COD ID: 1564797
CIF file Formula: - C23 H32 O4 -
Comments: 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 64(18) (2021) 13918-13932
Space group: P 1 21 1
Cell volume: 2024.1
Cell parameters: 7.6632; 12.1003; 21.8916; 90; 94.348; 90;  

COD ID: 1564798
CIF file Formula: - C23 H31 Cl O4 -
Comments: 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 64(18) (2021) 13918-13932
Space group: P 1 21 1
Cell volume: 2147.12
Cell parameters: 6.7959; 36.5395; 8.7513; 90; 98.87; 90;  

COD ID: 1564799
CIF file Formula: - C23 H33 Cl O5 -
Comments: 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 64(18) (2021) 13918-13932
Space group: P 32 2 1
Cell volume: 3234.61
Cell parameters: 11.4588; 11.4588; 28.4455; 90; 90; 120;  

COD ID: 1564800
CIF file Formula: - C23 H31 Cl O5 -
Comments: 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 64(18) (2021) 13918-13932
Space group: P 1
Cell volume: 4467.9
Cell parameters: 15.1437; 17.4925; 19.3925; 105.337; 92.858; 113.621;  

COD ID: 1564801
CIF file Formula: - C23 H29 Cl O5 -
Comments: 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 64(18) (2021) 13918-13932
Space group: P 1 21 1
Cell volume: 4548.1
Cell parameters: 24.8351; 7.171; 25.5947; 90; 93.822; 90;  

COD ID: 1564802
CIF file Formula: - C23 H29 Cl O5 -
Comments: 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 64(18) (2021) 13918-13932
Space group: P 1
Cell volume: 1080.58
Cell parameters: 6.1316; 11.209; 16.0507; 90.884; 100.853; 93.813;  

COD ID: 1564803
CIF file Formula: - C23 H31 Cl O4 -
Comments: 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 64(18) (2021) 13918-13932
Space group: P 1 21 1
Cell volume: 4405.9
Cell parameters: 7.1951; 40.1443; 15.3671; 90; 96.963; 90;  

COD ID: 1565894
CIF file Formula: - C20 H19 N O3 -
Comments: 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 64(24) (2021) 17813-17823
Space group: P 1 21/c 1
Cell volume: 1679.88
Cell parameters: 17.0295; 10.2484; 9.8976; 90; 103.468; 90;  

COD ID: 1565895
CIF file Formula: - C15 H20 O4 -
Comments: 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 64(23) (2021) 17304-17325
Space group: P 21 21 21
Cell volume: 1390.15
Cell parameters: 8.2975; 12.0102; 13.9497; 90; 90; 90;  

COD ID: 1566281
CIF file Formula: - C43 H62 F6 N4 O5.5 P -
Comments: 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 65(1) (2022) 811-823
Space group: P -1
Cell volume: 2142.83
Cell parameters: 13.1015; 13.9905; 14.3129; 103.697; 99.4485; 117.548;  

COD ID: 1566544
CIF file Formula: - C28 H28 Br Cl Cu N6 O2 -
Comments: 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 65(3) (2022) 2238-2261
Space group: P 1 21/c 1
Cell volume: 2702.85
Cell parameters: 16.1127; 8.9758; 19.2463; 90; 103.825; 90;  

COD ID: 1566545
CIF file Formula: - C28 H28 Cl Cu N6 O1.5 -
Comments: 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 65(3) (2022) 2238-2261
Space group: P 1 21/c 1
Cell volume: 5051.7
Cell parameters: 15.0147; 34.2629; 10.2999; 90; 107.565; 90;  

COD ID: 1566546
CIF file Formula: - C32 H39 Cl3 Cu N8 O3 -
Comments: 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 65(3) (2022) 2238-2261
Space group: P 1
Cell volume: 859.9
Cell parameters: 7.2313; 9.2604; 14.1201; 78.16; 77.214; 70.423;  

COD ID: 1566547
CIF file Formula: - C60 H63 Br2 Cl N14 Ni O4 -
Comments: 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 65(3) (2022) 2238-2261
Space group: P -1
Cell volume: 2901.4
Cell parameters: 9.7632; 15.6735; 19.622; 87.172; 75.925; 85.319;  

COD ID: 1566548
CIF file Formula: - C33 H39 Cl Cu N8 O3 -
Comments: 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 65(3) (2022) 2238-2261
Space group: C 1 2/c 1
Cell volume: 6661.9
Cell parameters: 37.667; 10.5159; 19.22; 90; 118.948; 90;  

COD ID: 1566549
CIF file Formula: - C26 H23 Br N6 O -
Comments: 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 65(3) (2022) 2238-2261
Space group: P -1
Cell volume: 2296.6
Cell parameters: 12.22; 12.7328; 16.424; 76.485; 82.598; 67.698;  

COD ID: 1566550
CIF file Formula: - C12 H16 N2 O2 -
Comments: 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 65(3) (2022) 2238-2261
Space group: P -1
Cell volume: 562.21
Cell parameters: 7.7366; 7.9072; 10.7395; 99.872; 102.594; 113.64;  

COD ID: 1566736
CIF file Formula: - C15 H14 O3 -
Comments: 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 65(6) (2022) 4832-4853
Space group: P 21 21 21
Cell volume: 2457.06
Cell parameters: 5.5437; 8.4551; 52.42; 90; 90; 90;  

COD ID: 5000128
CIF file Formula: - C17 H19 Cl F3 N O -
Comments: 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 31(1) (1988) 185-189
Space group: P c a b
Cell volume: 3513.21
Cell parameters: 10.457; 10.387; 32.345; 90; 90; 90;  

COD ID: 5000285
CIF file Formula: - C10 H15 Br2 Cl3 -
Comments: 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 35(16) (1992) 3007-3011
Space group: P 21 21 21
Cell volume: 1461.52
Cell parameters: 6.115; 12.456; 19.188; 90; 90; 90;  


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