Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1' and Ligand = 'BDBM50459607'   

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))	BDBM50459607 (CHEMBL4204451) Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(40.22,-16.39,;41.55,-17.16,;42.88,-16.39,;44.22,-17.16,;44.21,-18.7,;42.88,-19.47,;41.55,-18.69,;40.22,-19.45,;40.22,-20.99,;41.55,-21.76,;42.89,-21,;44.22,-21.77,;44.21,-23.3,;45.54,-24.08,;46.88,-23.31,;46.88,-21.76,;48.21,-20.99,;45.54,-21,;38.89,-21.76,;37.56,-20.99,;36.1,-21.47,;35.62,-22.93,;35.19,-20.22,;36.1,-18.98,;37.56,-19.45,;38.89,-18.67,;38.89,-17.13,)| Show InChI InChI=1S/C20H17FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16-11-22-24(2)18(16)23-20(25)27-12-14-7-5-8-15(21)10-14/h3-11H,12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	660	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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