Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM60989'   

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))	BDBM60989 ((3S)-2-[(2S,3S)-2-(hydroxymethyl)-3-(3-methoxy-4-o...) Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)C1Oc2cc(O)cc(O)c2C(O)C1=O Show InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,22,24-30H,10H2,1H3/t20-,22?,24-,25?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Greensboro Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in pooled human liver microsomes assessed as reduction in enzyme-mediated (S)-warfarin 7-hydroxylation by HPLC/MS-MS method				Bioorg Med Chem 21: 742-7 (2013) Article DOI: 10.1016/j.bmc.2012.11.035 BindingDB Entry DOI: 10.7270/Q23R0V65
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