Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase, dimeric NADP-preferring' and Ligand = 'BDBM50076686'   

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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50076686 (CHEMBL3416560) Show SMILES Cn1c2nc(SCC(N)=O)n(Cc3ccccc3F)c2c(=O)n(C)c1=O Show InChI InChI=1S/C16H16FN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-5-3-4-6-10(9)17/h3-6H,7-8H2,1-2H3,(H2,18,23)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH3A1 using benzaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis sp...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
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