Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM184066'   

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))	BDBM184066 (US9150566, 104) Show SMILES COc1cc(C(=O)N2CCOC[C@H]2Cc2cccc(c2)-n2nccn2)c(cc1Cl)-n1nccn1 Show InChI InChI=1S/C23H22ClN7O3/c1-33-22-13-19(21(14-20(22)24)31-27-7-8-28-31)23(32)29-9-10-34-15-18(29)12-16-3-2-4-17(11-16)30-25-5-6-26-30/h2-8,11,13-14,18H,9-10,12,15H2,1H3/t18-/m1/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	1.30E+4	n/a	n/a	n/a	n/a	7.4	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description The CYP3A4 inhibition assay was performed using human liver microsomes and testosterone 6'-hydroxylation as a P450 isoform-specific marker. In a tota...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
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