Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' and Ligand = 'BDBM50398049'   

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 2C19 (Homo sapiens (Human))	BDBM50398049 (CHEMBL2181635) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(F)cn1 Show InChI InChI=1S/C34H33FN4O4/c1-39-28-19-23(10-14-26(28)30(22-5-2-3-6-22)31(39)27-15-11-24(35)20-36-27)32(42)38-34(17-4-18-34)33(43)37-25-12-7-21(8-13-25)9-16-29(40)41/h7-16,19-20,22H,2-6,17-18H2,1H3,(H,37,43)(H,38,42)(H,40,41)/b16-9+	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	800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
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