Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' and Ligand = 'BDBM50114568'   

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))	BDBM50114568 (CHEMBL3608913) Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C(F)(F)F)c(c1)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C44H42F6N6O8/c1-63-41(61)53-35(25-11-5-3-6-12-25)39(59)55-21-9-15-33(55)37(57)51-27-17-19-29(31(23-27)43(45,46)47)30-20-18-28(24-32(30)44(48,49)50)52-38(58)34-16-10-22-56(34)40(60)36(54-42(62)64-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t33-,34-,35+,36+/m0/s1	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	n/a	n/a	4.64E+3	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 by luminometry				Eur J Med Chem 101: 163-78 (2015) Article DOI: 10.1016/j.ejmech.2015.06.033 BindingDB Entry DOI: 10.7270/Q28K7BWD
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