Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50380673'   

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))	BDBM50380673 (CHEMBL2017279) Show SMILES COc1cc2c(Nc3ccccc3N3CCOCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(9.05,-12.9,;9.05,-14.44,;10.38,-15.21,;11.71,-14.43,;13.04,-15.2,;14.37,-14.43,;14.36,-12.89,;13.03,-12.12,;11.71,-12.9,;10.37,-12.15,;10.36,-10.6,;11.69,-9.82,;13.03,-10.59,;14.36,-9.81,;15.69,-10.58,;17.02,-9.82,;17.02,-8.28,;15.69,-7.51,;14.35,-8.27,;15.71,-15.19,;15.72,-16.74,;14.38,-17.51,;13.05,-16.74,;11.71,-17.52,;10.38,-16.75,;9.04,-17.52,;9.01,-19.06,;10.24,-19.99,;7.54,-19.51,;6.66,-18.24,;7.59,-17.02,;7.14,-15.54,;17.04,-14.41,;18.37,-15.17,;17.03,-12.87,)| Show InChI InChI=1S/C26H27N5O4/c1-15-24(16(2)35-30-15)18-12-21-17(13-23(18)33-3)25(19(14-28-21)26(27)32)29-20-6-4-5-7-22(20)31-8-10-34-11-9-31/h4-7,12-14H,8-11H2,1-3H3,(H2,27,32)(H,28,29)	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	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 22: 2963-7 (2012) Article DOI: 10.1016/j.bmcl.2012.01.125 BindingDB Entry DOI: 10.7270/Q2ZC83VK
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