Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thioredoxin reductase 3' and Ligand = 'BDBM50384998'   

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
Thioredoxin reductase 3 (Homo sapiens (Human))	BDBM50384998 (CVD-0019905 | XANTHOHUMOL) Show SMILES [#6]-[#8]-c1cc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c(-[#8])c1-[#6](=O)\[#6]=[#6]\c1ccc(-[#8])cc1 Show InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Lanzhou University Curated by ChEMBL					Assay Description Inhibition of TrxR in human HeLa cells assessed as depletion of cellular thiol after 48 hrs				J Med Chem 58: 1795-805 (2015) Article DOI: 10.1021/jm5016507 BindingDB Entry DOI: 10.7270/Q2KS6T75
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