Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50538669'   

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))	BDBM50538669 (CHEMBL4646408) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCCC[C@H]1O |r| Show InChI InChI=1S/C17H17F3N6O2/c18-17(19,20)9-5-6-22-12(7-9)28-16-13-14(21)23-8-24-15(13)26(25-16)10-3-1-2-4-11(10)27/h5-8,10-11,27H,1-4H2,(H2,21,23,24)/t10-,11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins by LC-MS/MS analysis				J Med Chem 63: 6144-6163 (2020) Article DOI: 10.1021/acs.jmedchem.0c00419 BindingDB Entry DOI: 10.7270/Q21C21CT
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