Target
Aldehyde dehydrogenase 1A1
Ligand
BDBM50459601
Substrate
n/a
Meas. Tech.
ChEMBL_1766754 (CHEMBL4202001)
Ki
380±n/a nM
Citation
 Huddle, BCGrimley, EBuchman, CDChtcherbinine, MDebnath, BMehta, PYang, KMorgan, CALi, SFelton, JSun, DMehta, GNeamati, NBuckanovich, RJHurley, TDLarsen, SD Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy. J Med Chem 61:8754-8773 (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:
BDBM50459601
Synonyms:
CHEMBL4217738
Type:
Small organic molecule
Emp. Form.:
C19H15FN4OS
Mol. Mass.:
366.412
SMILES:
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O |(15.24,-30.22,;16.57,-30.99,;17.9,-30.22,;19.24,-30.99,;19.24,-32.53,;17.9,-33.3,;16.57,-32.52,;15.24,-33.28,;15.24,-34.82,;16.58,-35.59,;16.57,-37.13,;17.91,-37.91,;17.9,-39.45,;19.23,-40.22,;20.57,-39.45,;20.56,-37.9,;21.9,-37.13,;19.23,-37.14,;13.91,-35.59,;12.59,-34.82,;11.12,-35.31,;10.21,-34.07,;11.11,-32.82,;12.58,-33.28,;13.91,-32.51,;13.92,-30.96,)|
Structure:
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