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Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM50456209
Substrate
n/a
Meas. Tech.
ChEMBL_1755231 (CHEMBL4189991)
IC50
16±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:
BDBM50456209
Synonyms:
CHEMBL4209616
Type:
Small organic molecule
Emp. Form.:
C25H22F2N4O3S
Mol. Mass.:
496.529
SMILES:
CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1F)C1(CC1)C#N |(3.27,-25.68,;4.6,-26.46,;5.37,-27.79,;3.83,-27.78,;5.94,-25.7,;5.95,-24.15,;7.28,-23.39,;8.62,-24.17,;8.62,-25.7,;7.27,-26.47,;9.95,-23.4,;9.95,-21.86,;11.28,-24.17,;11.28,-25.72,;12.61,-26.49,;13.95,-25.71,;15.28,-26.48,;16.62,-25.7,;16.61,-24.15,;17.94,-23.37,;15.27,-23.39,;13.95,-24.17,;12.61,-23.4,;12.61,-21.86,;11.28,-21.11,;11.28,-19.56,;12.61,-18.79,;13.95,-19.56,;13.95,-21.1,;15.28,-21.87,;12.61,-17.24,;13.35,-15.89,;14.15,-17.21,;11.28,-16.48,;9.95,-15.71,)|
Structure:
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