Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50318119'   

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 3A4 (Homo sapiens (Human))	BDBM50318119 ((S)-ethyl 4-(2-(4-(2-(3-chlorophenyl)-2-hydroxyeth...) Show SMILES CCOC(=O)N1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O |r| Show InChI InChI=1S/C28H31ClN6O4/c1-3-39-28(38)35-11-9-34(10-12-35)20-13-17(2)25-22(15-20)32-26(33-25)24-21(7-8-30-27(24)37)31-16-23(36)18-5-4-6-19(29)14-18/h4-8,13-15,23,36H,3,9-12,16H2,1-2H3,(H,32,33)(H2,30,31,37)/t23-/m1/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	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin				Bioorg Med Chem Lett 20: 3182-5 (2010) Article DOI: 10.1016/j.bmcl.2010.03.057 BindingDB Entry DOI: 10.7270/Q2GX4BQB
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