Reaction Details Report a problem with these data
Target
Retinal dehydrogenase 2
Ligand
BDBM50459587
Substrate
n/a
Meas. Tech.
ChEMBL_1766761 (CHEMBL4202008)
IC50
8000±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:
BDBM50459587
Synonyms:
CHEMBL4218920
Type:
Small organic molecule
Emp. Form.:
C22H19FN4O2S
Mol. Mass.:
422.475
SMILES:
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1 |(35.62,-31.14,;36.95,-31.91,;38.28,-31.14,;39.62,-31.91,;39.62,-33.46,;38.28,-34.22,;36.95,-33.44,;35.62,-34.21,;35.62,-35.75,;36.95,-36.52,;38.29,-35.75,;39.62,-36.52,;39.61,-38.06,;40.94,-38.83,;42.28,-38.06,;42.28,-36.51,;43.61,-35.74,;40.94,-35.75,;34.29,-36.51,;32.96,-35.75,;31.5,-36.22,;30.59,-34.98,;31.5,-33.73,;32.96,-34.21,;34.29,-33.43,;34.29,-31.89,;29.05,-34.97,;27.96,-33.89,;26.88,-34.97,;27.97,-36.06,)|
Structure:
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