Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1' and Ligand = 'BDBM50076554'   

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 1A1 (Homo sapiens (Human))	BDBM50076554 (CHEMBL3416556) Show SMILES CCN1CCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CCC(C)C)CC1 Show InChI InChI=1S/C19H32N6O2/c1-6-23-9-11-24(12-10-23)13-15-20-17-16(25(15)8-7-14(2)3)18(26)22(5)19(27)21(17)4/h14H,6-13H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University Curated by ChEMBL					Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...				J Med Chem 58: 1964-75 (2015) Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK
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