Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' and Ligand = 'BDBM50398047'   

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))	BDBM50398047 (CHEMBL2181641) Show SMILES COc1ccc(cn1)-c1c(C2CCCC2)c2ccc(cc2n1C)C(=O)NC1(CCC1)C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C35H36N4O5/c1-39-28-20-24(11-15-27(28)31(23-6-3-4-7-23)32(39)25-12-16-29(44-2)36-21-25)33(42)38-35(18-5-19-35)34(43)37-26-13-8-22(9-14-26)10-17-30(40)41/h8-17,20-21,23H,3-7,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b17-10+	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	300	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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