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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase' and Monomerid = 50093529   
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))
BDBM50093529
PNG
(7-(4-Bromo-butoxy)-3-(4-hydroxy-phenyl)-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(OCCCCBr)ccc2c1=O
Show InChI InChI=1S/C19H17BrO4/c20-9-1-2-10-23-15-7-8-16-18(11-15)24-12-17(19(16)22)13-3-5-14(21)6-4-13/h3-8,11-12,21H,1-2,9-10H2
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50093529
PNG
(7-(4-Bromo-butoxy)-3-(4-hydroxy-phenyl)-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(OCCCCBr)ccc2c1=O
Show InChI InChI=1S/C19H17BrO4/c20-9-1-2-10-23-15-7-8-16-18(11-15)24-12-17(19(16)22)13-3-5-14(21)6-4-13/h3-8,11-12,21H,1-2,9-10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair