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Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM50076741
Substrate
n/a
Meas. Tech.
ChEMBL_1755242 (CHEMBL4190002)
EC50
3040±n/a nM
Citation
 Yang, SM; Martinez, NJ; Yasgar, A; Danchik, C; Johansson, C; Wang, Y; Baljinnyam, B; Wang, AQ; Xu, X; Shah, P; Cheff, D; Wang, XS; Roth, J; Lal-Nag, M; Dunford, JE; Oppermann, U; Vasiliou, V; Simeonov, A; Jadhav, A; Maloney, DJ Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity. J Med Chem 61:4883-4903 (2018) [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: