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Target
Retinal dehydrogenase 2
Ligand
BDBM50459604
Substrate
n/a
Meas. Tech.
ChEMBL_1766761 (CHEMBL4202008)
IC50
3900±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:
BDBM50459604
Synonyms:
CHEMBL4209599
Type:
Small organic molecule
Emp. Form.:
C23H21FN4O2S
Mol. Mass.:
436.502
SMILES:
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O |(59.32,-3.98,;60.66,-4.75,;61.99,-3.98,;63.33,-4.76,;63.32,-6.3,;61.99,-7.06,;60.66,-6.28,;59.33,-7.05,;59.33,-8.59,;60.66,-9.36,;61.99,-8.59,;63.33,-9.36,;63.32,-10.9,;64.65,-11.67,;65.99,-10.9,;65.98,-9.35,;67.32,-8.58,;64.65,-8.59,;58,-9.35,;56.67,-8.59,;55.2,-9.06,;54.3,-7.82,;52.76,-7.82,;51.99,-6.48,;52.39,-4.99,;50.9,-4.59,;50.51,-6.08,;55.2,-6.57,;56.67,-7.05,;58,-6.27,;58,-4.73,)|
Structure:
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