Target
Aldehyde dehydrogenase family 1 member A3
Ligand
BDBM50459607
Substrate
n/a
Meas. Tech.
ChEMBL_1766763 (CHEMBL4202010)
IC50
4000±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 family 1 member A3
Synonyms:
AL1A3_HUMAN | ALDH1A3 | ALDH6 | Aldehyde dehydrogenase 6 | Aldehyde dehydrogenase family 1 member A3 | RALDH-3 | RalDH3 | Retinaldehyde dehydrogenase 3
Type:
PROTEIN
Mol. Mass.:
56110.85
Organism:
Homo sapiens (Human)
Description:
ChEMBL_109700
Residue:
512
Sequence:
MATANGAVENGQPDRKPPALPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDKGLFIKPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVIKRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLGDKNP
  
Inhibitor
Name:
BDBM50459607
Synonyms:
CHEMBL4204451
Type:
Small organic molecule
Emp. Form.:
C20H17FN4OS
Mol. Mass.:
380.439
SMILES:
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(40.22,-16.39,;41.55,-17.16,;42.88,-16.39,;44.22,-17.16,;44.21,-18.7,;42.88,-19.47,;41.55,-18.69,;40.22,-19.45,;40.22,-20.99,;41.55,-21.76,;42.89,-21,;44.22,-21.77,;44.21,-23.3,;45.54,-24.08,;46.88,-23.31,;46.88,-21.76,;48.21,-20.99,;45.54,-21,;38.89,-21.76,;37.56,-20.99,;36.1,-21.47,;35.62,-22.93,;35.19,-20.22,;36.1,-18.98,;37.56,-19.45,;38.89,-18.67,;38.89,-17.13,)|
Structure:
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