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Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM50456312
Substrate
n/a
Meas. Tech.
ChEMBL_1755231 (CHEMBL4189991)
IC50
9.0±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:
BDBM50456312
Synonyms:
CHEMBL4217115
Type:
Small organic molecule
Emp. Form.:
C25H24F2N4O3S
Mol. Mass.:
498.545
SMILES:
CC(C)(C#N)c1ccc(c(F)c1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O |(35.43,.37,;34.1,-.41,;34.1,1.13,;32.77,.34,;31.42,1.11,;34.11,-1.96,;32.77,-2.73,;32.77,-4.28,;34.1,-5.03,;35.44,-4.27,;36.77,-5.04,;35.44,-2.73,;34.11,-6.57,;32.78,-7.34,;32.78,-8.89,;34.11,-9.66,;35.44,-8.88,;36.78,-9.65,;38.11,-8.87,;38.11,-7.32,;39.43,-6.54,;36.77,-6.56,;35.44,-7.34,;31.45,-6.57,;31.45,-5.03,;30.11,-7.34,;28.77,-6.56,;27.45,-7.32,;27.44,-8.86,;28.77,-9.64,;30.11,-8.87,;26.1,-9.63,;24.76,-8.85,;26.86,-10.96,;25.33,-10.95,)|
Structure:
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