Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM65735
Substrate
n/a
Meas. Tech.
ChEMBL_1473980 (CHEMBL3419576)
IC50
>20000±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 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:
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: