Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50528196'   

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))	BDBM50528196 (CHEMBL4575655) Show SMILES COc1cc(cc(F)c1C(N)=O)-c1cncc(c1C)-c1ccc(cc1)N1CCN(C)CC1 Show InChI InChI=1S/C25H27FN4O2/c1-16-20(17-4-6-19(7-5-17)30-10-8-29(2)9-11-30)14-28-15-21(16)18-12-22(26)24(25(27)31)23(13-18)32-3/h4-7,12-15H,8-11H2,1-3H3,(H2,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 63: 4978-4996 (2020) Article DOI: 10.1021/acs.jmedchem.0c00395 BindingDB Entry DOI: 10.7270/Q2MK6HB1
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