Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50394914'   

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))	BDBM50394914 (CHEMBL2165508) Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)cc(F)c3[nH]ccc23)CC1)C(N)=O Show InChI InChI=1S/C27H31F2N7O2S/c1-27(2,26(30)37)36-7-5-34(6-8-36)15-16-13-20-23(39-16)25(35-9-11-38-12-10-35)33-24(32-20)21-17-3-4-31-22(17)19(29)14-18(21)28/h3-4,13-14,31H,5-12,15H2,1-2H3,(H2,30,37)	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	600	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins				J Med Chem 55: 5887-900 (2012) Article DOI: 10.1021/jm3003747 BindingDB Entry DOI: 10.7270/Q2V125XN
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