Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' and Ligand = 'BDBM50339033'   

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))	BDBM50339033 (5-[(4-(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)...) Show SMILES CCO[C@@H]1Cc2cc(ccc2[C@H]1N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)C(F)(F)F |r| Show InChI InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2C19				ACS Med Chem Lett 1: 483-487 (2010) Article DOI: 10.1021/ml1001536 BindingDB Entry DOI: 10.7270/Q2SQ90PC
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