Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM217829'   

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))	BDBM217829 (US9212182, 691) Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1cnccn1)-c1ccc(Cl)c(C)c1 |(-1.33,-5.39,;,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;5.33,-7.7,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-2.67,3.08,;-2.67,4.62,;-4,5.39,;-5.33,4.62,;-5.33,3.08,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;2.67,-12.32,;2.67,-13.86,;4,-11.55,;5.33,-12.32,;4,-10.01,)| Show InChI InChI=1S/C27H20ClFN4O4S/c1-16-11-17(3-6-21(16)28)20-13-25(37-2)24(14-22(20)29)33-23-7-5-19(12-18(23)4-8-27(33)34)38(35,36)32-26-15-30-9-10-31-26/h3-15H,1-2H3,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH				J Med Chem 60: 5990-6017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01850 BindingDB Entry DOI: 10.7270/Q2H1349F
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