Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50318114'   

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))	BDBM50318114 ((S)-3-(6-(4-acetylpiperazin-1-yl)-4-methyl-1H-benz...) Show SMILES CC(=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/C27H29ClN6O3/c1-16-12-20(34-10-8-33(9-11-34)17(2)35)14-22-25(16)32-26(31-22)24-21(6-7-29-27(24)37)30-15-23(36)18-4-3-5-19(28)13-18/h3-7,12-14,23,36H,8-11,15H2,1-2H3,(H,31,32)(H2,29,30,37)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+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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