Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50336081'   

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))	BDBM50336081 ((R)-N-methyl-2-(3-(1-(pyrazin-2-yl)ethyl)-1H-inden...) Show SMILES C[C@H](C1=C(CCN(C)Cc2nccs2)Cc2ccccc12)c1cnccn1 |r,c:2| Show InChI InChI=1S/C22H24N4S/c1-16(20-14-23-8-9-24-20)22-18(13-17-5-3-4-6-19(17)22)7-11-26(2)15-21-25-10-12-27-21/h3-6,8-10,12,14,16H,7,11,13,15H2,1-2H3/t16-/m0/s1	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	2.82E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 21: 947-51 (2011) Article DOI: 10.1016/j.bmcl.2010.12.053 BindingDB Entry DOI: 10.7270/Q2319W59
					More data for this Ligand-Target Pair