Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50391744'   

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))	BDBM50391744 (CHEMBL2146710) Show SMILES Clc1ccc(C(=O)NC[C@@]2(CC3CC3)CC[C@@H](CC2)S(=O)(=O)c2cnn[nH]2)c(Cl)c1 |r,wU:9.9,16.20,wD:9.8,(38.69,-13.12,;37.37,-12.33,;36.02,-13.08,;34.7,-12.29,;34.73,-10.76,;33.41,-9.97,;33.43,-8.43,;32.06,-10.72,;30.69,-10.03,;29.4,-10.87,;28.33,-9.74,;26.83,-10.09,;25.36,-9.65,;25.71,-11.15,;28.07,-11.64,;28.07,-13.18,;29.4,-13.95,;30.73,-13.18,;30.73,-11.64,;29.4,-15.49,;27.85,-15.48,;28.61,-16.82,;30.57,-16.47,;32.02,-15.96,;32.96,-17.18,;32.08,-18.45,;30.61,-18.01,;36.06,-10,;36.07,-8.46,;37.39,-10.78,)| Show InChI InChI=1S/C20H24Cl2N4O3S/c21-14-3-4-16(17(22)9-14)19(27)23-12-20(10-13-1-2-13)7-5-15(6-8-20)30(28,29)18-11-24-26-25-18/h3-4,9,11,13,15H,1-2,5-8,10,12H2,(H,23,27)(H,24,25,26)/t15-,20-	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	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2C9				ACS Med Chem Lett 1: 350-354 (2010) Article DOI: 10.1021/ml1001085 BindingDB Entry DOI: 10.7270/Q2W09700
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