Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone deacetylase 3' and Ligand = 'BDBM50504581'   

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
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50504581 (CHEMBL4554522) Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1 Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of human HDAC3 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay				Eur J Med Chem 184: (2019) Article DOI: 10.1016/j.ejmech.2019.111755 BindingDB Entry DOI: 10.7270/Q2ZS30T4
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