BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aldehyde dehydrogenase 1A1 (ALDH1A1)' and Ligand = 'BDBM50076741'   
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 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076741
PNG
(CHEMBL3416562)
Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
230n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM aceta...


J Med Chem 58: 1964-75 (2015)


Article DOI: 10.1021/jm501900s
BindingDB Entry DOI: 10.7270/Q22V2HTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1)


(Homo sapiens (Human))
BDBM50076741
PNG
(CHEMBL3416562)
Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 4.60E+3n/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALDH1A1 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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)