Reaction Details Report a problem with these data
Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM50272239
Substrate
n/a
Meas. Tech.
ChEMBL_510885 (CHEMBL997777)
Ki
280000±n/a nM
Citation
 Quash, G; Fournet, G; Courvoisier, C; Martinez, RM; Chantepie, J; Paret, MJ; Pharaboz, J; Joly-Pharaboz, MO; Goré, J; André, J; Reichert, U Aldehyde dehydrogenase inhibitors: alpha,beta-acetylenic N-substituted aminothiolesters are reversible growth inhibitors of normal epithelial but irreversible apoptogens for cancer epithelial cells from human prostate in culture. Eur J Med Chem 43:906-16 (2008) [PubMed]  Article 
Target
Name:
Aldehyde dehydrogenase 1A1
Synonyms:
AL1A1_HUMAN | ALDC | ALDH-E1 | ALDH1 | ALDH1A1 | ALHDII | Aldehyde dehydrogenase 1A1 (ALDH1A1) | Aldehyde dehydrogenase family 1 member A1 | Aldehyde dehydrogenase family 1 member A1 (ALDH1A1) | Aldehyde dehydrogenase, cytosolic | PUMB1 | RALDH 1 | RalDH1 | Retinal dehydrogenase 1
Type:
Protein
Mol. Mass.:
54862.21
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
501
Sequence:
MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS
  
Inhibitor
Name:
BDBM50272239
Synonyms:
4-amino-4-methyl-pent-2-ynthioic acid S-methyl ester | CHEMBL447800
Type:
Small organic molecule
Emp. Form.:
C7H11NOS
Mol. Mass.:
157.233
SMILES:
CSC(=O)C#CC(C)(C)N
Structure:
Search PDB for entries with ligand similarity: