Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM107629'   

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))	BDBM107629 (US8575157, 81) Show SMILES COCC(C)Cn1ccc(cc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1 |r| Show InChI InChI=1S/C32H40N2O5/c1-23(21-38-5)20-33-17-15-27(19-29(33)35)26-13-11-25(12-14-26)24(2)34-18-16-32(39-30(34)36,22-31(3,4)37)28-9-7-6-8-10-28/h6-15,17,19,23-24,37H,16,18,20-22H2,1-5H3/t23?,24-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH US Patent					Assay Description The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...				US Patent US8575157 (2013) BindingDB Entry DOI: 10.7270/Q2416VPS
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