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Target
Retinal dehydrogenase 2
Ligand
BDBM50459606
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:
BDBM50459606
Synonyms:
CHEMBL4208443
Type:
Small organic molecule
Emp. Form.:
C22H19FN4O2S
Mol. Mass.:
422.475
SMILES:
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(ncc2c1=O)C1COC1 |(60.2,-1.36,;61.53,-2.13,;62.86,-1.36,;64.2,-2.13,;64.2,-3.68,;62.86,-4.44,;61.53,-3.66,;60.2,-4.43,;60.2,-5.97,;61.53,-6.74,;62.87,-5.97,;64.2,-6.74,;64.19,-8.28,;65.52,-9.05,;66.86,-8.28,;66.86,-6.73,;68.19,-5.96,;65.52,-5.97,;58.87,-6.73,;57.54,-5.97,;56.08,-6.44,;55.17,-5.2,;56.08,-3.95,;57.54,-4.43,;58.87,-3.65,;58.87,-2.11,;55.59,-7.9,;54.22,-8.6,;54.92,-9.98,;56.29,-9.28,)|
Structure:
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