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Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM50076741
Substrate
n/a
Meas. Tech.
ChEMBL_2236365 (CHEMBL5150261)
IC50
4600±n/a nM
Citation
 Li, B; Yang, K; Liang, D; Jiang, C; Ma, Z Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors. Eur J Med Chem 209:0 (2021) [PubMed] 
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:
BDBM50076741
Synonyms:
CHEMBL3416562
Type:
Small organic molecule
Emp. Form.:
C21H25N3O3S2
Mol. Mass.:
431.572
SMILES:
CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1
Structure:
Search PDB for entries with ligand similarity: