Reaction Details Report a problem with these data
Target
Aldehyde dehydrogenase X, mitochondrial
Ligand
BDBM50076740
Substrate
n/a
Meas. Tech.
ChEMBL_1473083 (CHEMBL3421193)
IC50
>100000±n/a nM
Citation
 Morgan, CA; Hurley, TD Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors. J Med Chem 58:1964-75 (2015) [PubMed]  Article 
Target
Name:
Aldehyde dehydrogenase X, mitochondrial
Synonyms:
AL1B1_HUMAN | ALDH1B1 | ALDH5 | ALDHX | Aldehyde dehydrogenase 5 | Aldehyde dehydrogenase family 1 member B1
Type:
PROTEIN
Mol. Mass.:
57207.14
Organism:
Homo sapiens (Human)
Description:
ChEMBL_109700
Residue:
517
Sequence:
MLRFLAPRLLSLQGRTARYSSAAALPSPILNPDIPYNQLFINNEWQDAVSKKTFPTVNPTTGEVIGHVAEGDRADVDRAVKAAREAFRLGSPWRRMDASERGRLLNLLADLVERDRVYLASLETLDNGKPFQESYALDLDEVIKVYRYFAGWADKWHGKTIPMDGQHFCFTRHEPVGVCGQIIPWNFPLVMQGWKLAPALATGNTVVMKVAEQTPLSALYLASLIKEAGFPPGVVNIITGYGPTAGAAIAQHVDVDKVAFTGSTEVGHLIQKAAGDSNLKRVTLELGGKSPSIVLADADMEHAVEQCHEALFFNMGQCCCAGSRTFVEESIYNEFLERTVEKAKQRKVGNPFELDTQQGPQVDKEQFERVLGYIQLGQKEGAKLLCGGERFGERGFFIKPTVFGGVQDDMRIAKEEIFGPVQPLFKFKKIEEVVERANNTRYGLAAAVFTRDLDKAMYFTQALQAGTVWVNTYNIVTCHTPFGGFKESGNGRELGEDGLKAYTEVKTVTIKVPQKNS
  
Inhibitor
Name:
BDBM50076740
Synonyms:
CHEMBL1382328
Type:
Small organic molecule
Emp. Form.:
C23H30N6O3
Mol. Mass.:
438.5227
SMILES:
Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O
Structure:
Search PDB for entries with ligand similarity: