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PDB code 4KWG

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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 (ALDH2)

  (494/494 = 100%)
(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)

  (494/494 = 100%)
(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
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PubMed
2.20E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+


J Med Chem 57: 714-22 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde dehydrogenase (ALDH2)

  (494/494 = 100%)
(Homo sapiens (Human))
BDBM50448790
PNG
(CHEMBL3128208)
Show SMILES Cc1cc2C(=O)C(=O)Nc2c(Br)c1
Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...


J Med Chem 57: 714-22 (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