Target
Aldehyde dehydrogenase X, mitochondrial
Ligand
BDBM65735
Substrate
n/a
Meas. Tech.
ChEMBL_1473083 (CHEMBL3421193)
IC50
>100000±n/a nM
Citation
 Morgan, CAHurley, 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:
BDBM65735
Synonyms:
7-butyl-8-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dimethylpurine-2,6-dione | 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione | 7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione | 7-butyl-8-[[4-(3-chlorophenyl)piperazino]methyl]-1,3-dimethyl-xanthine | MLS-0004183.0001 | cid_666267
Type:
Small organic molecule
Emp. Form.:
C22H29ClN6O2
Mol. Mass.:
444.958
SMILES:
CCCCn1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Structure:
Search PDB for entries with ligand similarity: