Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50375335'   

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))	BDBM50375335 (CHEMBL260298) Show SMILES Nc1nccn2c(nc(-c3ccc4ccc(nc4c3)-c3ccccc3)c12)[C@H]1C[C@H](CN2CCC2)C1 |wU:26.30,wD:28.33,(20.91,-25.07,;20.92,-26.61,;19.6,-27.38,;19.59,-28.92,;20.93,-29.69,;22.26,-28.92,;23.74,-29.4,;24.65,-28.14,;23.74,-26.89,;24.51,-25.56,;23.75,-24.23,;24.52,-22.9,;26.07,-22.91,;26.83,-21.57,;28.38,-21.59,;29.16,-22.92,;28.38,-24.26,;26.83,-24.25,;26.06,-25.57,;30.7,-22.93,;31.47,-24.26,;33,-24.27,;33.78,-22.93,;33,-21.59,;31.46,-21.6,;22.26,-27.37,;24.22,-30.86,;25.59,-31.56,;24.9,-32.93,;25.37,-34.4,;24.34,-35.54,;22.81,-35.62,;22.89,-37.16,;24.43,-37.07,;23.52,-32.23,)| Show InChI InChI=1S/C29H28N6/c30-28-27-26(22-8-7-21-9-10-24(32-25(21)17-22)20-5-2-1-3-6-20)33-29(35(27)14-11-31-28)23-15-19(16-23)18-34-12-4-13-34/h1-3,5-11,14,17,19,23H,4,12-13,15-16,18H2,(H2,30,31)/t19-,23-	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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem 16: 1359-75 (2008) Article DOI: 10.1016/j.bmc.2007.10.061 BindingDB Entry DOI: 10.7270/Q2WH2QVH
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