Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50305452'   

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))	BDBM50305452 (CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...) Show SMILES CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)31-26(33)32-14-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-13-30-27(34)35-2/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,34)(H,31,33)/t22-,24+,25+/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	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis				ACS Med Chem Lett 2: 747-751 (2011) Article DOI: 10.1021/ml200137x BindingDB Entry DOI: 10.7270/Q2FT8N2Q
					More data for this Ligand-Target Pair