Reaction Details Report a problem with these data
Target
Aldehyde dehydrogenase, dimeric NADP-preferring
Ligand
BDBM223452
Substrate
BDBM60953
Meas. Tech.
Inhibiton Assay
pH
7.5±n/a
IC50
42300±1500 nM
Comments
extracted
Citation
 Hurley, TD Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods US Patent  US9320722 Publication Date 4/26/2016 
Target
Name:
Aldehyde dehydrogenase, dimeric NADP-preferring
Synonyms:
AL3A1_HUMAN | ALDH3 | ALDH3A1 | Aldehyde dehydrogenase 3A1 (ALDH3A1) | Aldehyde dehydrogenase family 3 member A1 (ALDH3A1) | Aldehyde dehydrogenase family 3 member A1 (ALDH3A1) (Q122A)
Type:
Protein
Mol. Mass.:
50394.38
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
453
Sequence:
MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH
  
Inhibitor
Name:
BDBM223452
Synonyms:
US9320722, 13
Type:
Small organic molecule
Emp. Form.:
C18H23N4O5S
Mol. Mass.:
407.463
SMILES:
CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+](O)=O
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM60953
Synonyms:
BDBM50139371 | benzaldehyde
Type:
n/a
Emp. Form.:
C7H6O
Mol. Mass.:
106.1219
SMILES:
O=Cc1ccccc1
Structure:
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