Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50501821'   

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))	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
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