Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50538670'   

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))	BDBM50538670 (CHEMBL4642579) Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10-	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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