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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase (ALDH2)' and Ligand = 'BDBM118211'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM118211
PNG
(US8673966, N-(4-(7-((1-(cyclopropanecarbonyl)piper...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(ccc2c1=O)C#CC1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C27H26N2O5S/c1-35(32,33)28-22-9-7-20(8-10-22)24-17-34-25-16-19(4-11-23(25)26(24)30)3-2-18-12-14-29(15-13-18)27(31)21-5-6-21/h4,7-11,16-18,21,28H,5-6,12-15H2,1H3
PDB
MMDB

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PC cid
PC sid
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Similars

US Patent
n/an/a 6.5n/an/an/an/a7.4n/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
More data for this
Ligand-Target Pair