Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50457700'   

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 2C9 (Homo sapiens (Human))	BDBM50457700 (CHEMBL4218903) Show SMILES Cc1cc(ccn1)-n1cc2CN(Cc2n1)C(=O)c1cc(ccc1OCC1CC1)C#N Show InChI InChI=1S/C23H21N5O2/c1-15-8-19(6-7-25-15)28-12-18-11-27(13-21(18)26-28)23(29)20-9-17(10-24)4-5-22(20)30-14-16-2-3-16/h4-9,12,16H,2-3,11,13-14H2,1H3	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 CYP2C9 in human liver microsomes using diclofenac 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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