Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50091323'   

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))	BDBM50091323 (CHEMBL3582243) Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=O |r,t:19,23| Show InChI InChI=1S/C32H43NO3/c1-19(34)32-13-11-27(2,3)17-21(32)25-22(35)15-24-29(6)16-20(18-33)26(36)28(4,5)23(29)9-10-30(24,7)31(25,8)12-14-32/h15-16,21,23,25H,9-14,17H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C9 after 1 hr by LC-MS/MS analysis				J Med Chem 58: 4506-20 (2015) Article DOI: 10.1021/jm5020023 BindingDB Entry DOI: 10.7270/Q2CN75NT
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