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PDB code 4H80

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
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 3A1 (ALDH3A1)

  (452/453 > 99%)
(Homo sapiens (Human))
BDBM109210
PNG
(CB29)
Show SMILES CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1
Show InChI InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
4.70E+3n/a 1.60E+4n/an/an/an/an/an/a



Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)



Assay Description
To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as...


Chembiochem 15: 701-712 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output