Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50398055'   

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))	BDBM50398055 (CHEMBL2181789) Show SMILES Cn1c(c(C2CCCC2)c2ccc(cc12)C(=O)NC(C)(C)C(=O)Nc1ccc(\C=C\C(O)=O)cc1)-c1ccc(Cl)cn1 Show InChI InChI=1S/C33H33ClN4O4/c1-33(2,32(42)36-24-13-8-20(9-14-24)10-17-28(39)40)37-31(41)22-11-15-25-27(18-22)38(3)30(26-16-12-23(34)19-35-26)29(25)21-6-4-5-7-21/h8-19,21H,4-7H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)/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	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Med Chem 55: 7650-66 (2012) Article DOI: 10.1021/jm3006788 BindingDB Entry DOI: 10.7270/Q2ZS2XNP
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