Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase X, mitochondrial' and Ligand = 'BDBM50076544'   

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 X, mitochondrial (Homo sapiens (Human))	BDBM50076544 (CHEMBL3416553) Show SMILES CCCCn1c(CN2CCN(CC2)c2ccc(OC)cc2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C23H32N6O3/c1-5-6-11-29-19(24-21-20(29)22(30)26(3)23(31)25(21)2)16-27-12-14-28(15-13-27)17-7-9-18(32-4)10-8-17/h7-10H,5-6,11-16H2,1-4H3	PDB UniProtKB/SwissProt 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 ALDH1B1 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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