Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A2' and Ligand = 'BDBM50457711'   

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 1A2 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
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