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Target
Retinal dehydrogenase 2
Ligand
BDBM50459610
Substrate
n/a
Meas. Tech.
ChEMBL_1766761 (CHEMBL4202008)
IC50
6000±n/a nM
Citation
 Huddle, BC; Grimley, E; Buchman, CD; Chtcherbinine, M; Debnath, B; Mehta, P; Yang, K; Morgan, CA; Li, S; Felton, J; Sun, D; Mehta, G; Neamati, N; Buckanovich, RJ; Hurley, TD; Larsen, 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:
Retinal dehydrogenase 2
Synonyms:
AL1A2_HUMAN | ALDH1A2 | Aldehyde dehydrogenase family 1 member A2 | RALDH 2 | RALDH(II) | RALDH2 | Retinal dehydrogenase 2 | Retinaldehyde-specific dehydrogenase type 2
Type:
PROTEIN
Mol. Mass.:
56720.77
Organism:
Homo sapiens (Human)
Description:
ChEMBL_109700
Residue:
518
Sequence:
MTSSKIEMPGEVKADPAALMASLHLLPSPTPNLEIKYTKIFINNEWQNSESGRVFPVYNPATGEQVCEVQEADKADIDKAVQAARLAFSLGSVWRRMDASERGRLLDKLADLVERDRAVLATMESLNGGKPFLQAFYVDLQGVIKTFRYYAGWADKIHGMTIPVDGDYFTFTRHEPIGVCGQIIPWNFPLLMFAWKIAPALCCGNTVVIKPAEQTPLSALYMGALIKEAGFPPGVINILPGYGPTAGAAIASHIGIDKIAFTGSTEVGKLIQEAAGRSNLKRVTLELGGKSPNIIFADADLDYAVEQAHQGVFFNQGQCCTAGSRIFVEESIYEEFVRRSVERAKRRVVGSPFDPTTEQGPQIDKKQYNKILELIQSGVAEGAKLECGGKGLGRKGFFIEPTVFSNVTDDMRIAKEEIFGPVQEILRFKTMDEVIERANNSDFGLVAAVFTNDINKALTVSSAMQAGTVWINCYNALNAQSPFGGFKMSGNGREMGEFGLREYSEVKTVTVKIPQKNS
  
Inhibitor
Name:
BDBM50459610
Synonyms:
CHEMBL4206667
Type:
Small organic molecule
Emp. Form.:
C20H17FN4OS
Mol. Mass.:
380.439
SMILES:
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O |(35.29,-3.34,;36.62,-4.11,;37.95,-3.34,;39.29,-4.12,;39.28,-5.66,;37.95,-6.42,;36.62,-5.65,;35.29,-6.41,;35.29,-7.95,;36.62,-8.72,;37.95,-7.95,;39.29,-8.73,;39.28,-10.26,;40.61,-11.03,;41.95,-10.26,;41.94,-8.72,;43.28,-7.94,;40.61,-7.95,;33.96,-8.71,;32.63,-7.95,;31.16,-8.43,;30.26,-7.18,;28.72,-7.18,;31.16,-5.93,;32.63,-6.41,;33.96,-5.63,;33.96,-4.09,)|
Structure:
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