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Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM50076741
Substrate
n/a
Meas. Tech.
ChEMBL_1970957 (CHEMBL4603775)
IC50
20±n/a nM
Citation
 Liang, D; Fan, Y; Yang, Z; Zhang, Z; Liu, M; Liu, L; Jiang, C Discovery of coumarin-based selective aldehyde dehydrogenase 1A1 inhibitors with glucose metabolism improving activity. Eur J Med Chem 187:0 (2020) [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:
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: