Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1' and Ligand = 'BDBM50527785'   

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))	BDBM50527785 (CHEMBL4519005) Show SMILES Clc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1 Show InChI InChI=1S/C19H13ClN2/c20-17-9-6-14(7-10-17)16-8-11-19-21-18(13-22(19)12-16)15-4-2-1-3-5-15/h1-13H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.88E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pisa Curated by ChEMBL					Assay Description Inhibition of recombinant human 6His-tagged ALDH1A1 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins f...				J Med Chem 63: 4603-4616 (2020) Article DOI: 10.1021/acs.jmedchem.9b01910 BindingDB Entry DOI: 10.7270/Q22V2KJT
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