Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1' and Ligand = 'BDBM50459609'   

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))	BDBM50459609 (CHEMBL4214000) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O |(34.53,-16.4,;35.86,-17.17,;37.19,-16.4,;38.53,-17.18,;38.53,-18.72,;37.19,-19.48,;35.86,-18.71,;34.53,-19.47,;34.53,-21.01,;35.86,-21.78,;37.2,-21.01,;38.53,-21.78,;38.52,-23.32,;39.85,-24.09,;41.19,-23.32,;41.19,-21.78,;42.52,-21,;39.86,-21.01,;33.2,-21.77,;31.87,-21.01,;30.41,-21.48,;29.5,-20.24,;27.96,-20.24,;27.19,-18.9,;27.19,-17.37,;25.86,-18.14,;30.41,-18.99,;31.87,-19.47,;33.2,-18.69,;33.2,-17.15,)| Show InChI InChI=1S/C23H21FN4OS/c1-15-5-2-3-8-20(15)28-22(29)19-13-27(12-16-9-10-16)26-21(19)25-23(28)30-14-17-6-4-7-18(24)11-17/h2-8,11,13,16H,9-10,12,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry				J Med Chem 61: 8754-8773 (2018) Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6
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