Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase, mitochondrial' and Ligand = 'BDBM118223'   

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, mitochondrial (Homo sapiens (Human))	BDBM118223 (US8673966, N-(4-(7-((1-(3-hydroxy-3-methylcyclobut...) Show SMILES CC1(O)CC(C1)C(=O)N1CC(C1)C#Cc1ccc2c(c1)occ(-c1ccc(NS(C)(=O)=O)cc1)c2=O |(-6.69,8.43,;-5.89,7.12,;-5.08,8.43,;-6.98,6.03,;-5.89,4.94,;-4.8,6.03,;-5.89,3.4,;-7.22,2.63,;-4.55,2.63,;-4.15,1.14,;-2.67,1.54,;-3.07,3.03,;-1.33,.77,;;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;4,-.77,;2.67,,;5.33,,;6.67,-.77,;6.67,-2.31,;8,-3.08,;8,-4.62,;9.34,-5.39,;10.67,-4.62,;12,-5.39,;13.34,-4.62,;14.67,-3.85,;12.57,-3.29,;14.11,-5.95,;10.67,-3.08,;9.34,-2.31,;5.33,-3.08,;5.33,-4.62,)| Show InChI InChI=1S/C27H26N2O6S/c1-27(32)12-20(13-27)26(31)29-14-18(15-29)4-3-17-5-10-22-24(11-17)35-16-23(25(22)30)19-6-8-21(9-7-19)28-36(2,33)34/h5-11,16,18,20,28,32H,12-15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	n/a
Gilead Sciences, Inc. US Patent					Assay Description Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5 mM NAD+, 10 mM MgCl2 and 10 nM recombinant human ALDH2 in 50 mM Hepes buffer, pH ...				US Patent US8673966 (2014) BindingDB Entry DOI: 10.7270/Q2QZ28MX
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