Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50380677'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50380677 (CHEMBL2017284) Show SMILES COc1cc2c3n(-c4ccccc4OC(F)(F)F)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |(17.24,-27.14,;17.24,-28.68,;18.57,-29.45,;19.9,-28.68,;21.23,-29.44,;22.56,-28.67,;22.87,-27.17,;22.1,-25.83,;20.56,-25.84,;19.79,-24.51,;20.56,-23.17,;22.1,-23.17,;22.87,-24.5,;24.41,-24.51,;25.18,-23.18,;26.72,-23.18,;24.42,-21.84,;25.94,-21.83,;24.39,-26.99,;25.15,-25.65,;25.03,-28.39,;23.9,-29.42,;23.91,-30.98,;22.57,-31.75,;21.24,-30.98,;19.9,-31.76,;18.57,-30.99,;17.23,-31.76,;17.2,-33.3,;18.43,-34.23,;15.73,-33.75,;14.85,-32.48,;15.78,-31.26,;15.33,-29.78,)| Show InChI InChI=1S/C23H17F3N4O4/c1-11-20(12(2)34-29-11)14-8-15-13(9-19(14)32-3)21-16(10-27-15)28-22(31)30(21)17-6-4-5-7-18(17)33-23(24,25)26/h4-10H,1-3H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 22: 2963-7 (2012) Article DOI: 10.1016/j.bmcl.2012.01.125 BindingDB Entry DOI: 10.7270/Q2ZC83VK
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