Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50125276'   

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))	BDBM50125276 (2-[5-Bromo-2-(4-fluoro-benzylsulfanyl)-4-oxo-4H-py...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C33H33BrF4N4O2S/c1-3-40(4-2)17-18-41(19-23-5-9-25(10-6-23)26-11-13-27(14-12-26)33(36,37)38)30(43)21-42-20-29(34)31(44)39-32(42)45-22-24-7-15-28(35)16-8-24/h5-16,20H,3-4,17-19,21-22H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity against CYP450 3A4 isozyme				Bioorg Med Chem Lett 13: 1067-70 (2003) BindingDB Entry DOI: 10.7270/Q2S75FPD
					More data for this Ligand-Target Pair