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Target
Retinal dehydrogenase 2
Ligand
BDBM50459596
Substrate
n/a
Meas. Tech.
ChEMBL_1766761 (CHEMBL4202008)
IC50
>10000±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:
BDBM50459596
Synonyms:
CHEMBL4210829
Type:
Small organic molecule
Emp. Form.:
C20H17FN4O2S
Mol. Mass.:
396.438
SMILES:
COc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(55.24,-3.39,;55.24,-4.93,;56.57,-5.7,;57.9,-4.93,;59.24,-5.7,;59.24,-7.25,;57.9,-8.01,;56.57,-7.23,;55.24,-8,;55.24,-9.54,;56.58,-10.31,;57.91,-9.54,;59.24,-10.31,;59.24,-11.85,;60.57,-12.62,;61.9,-11.85,;61.9,-10.3,;63.23,-9.53,;60.57,-9.54,;53.91,-10.3,;52.59,-9.54,;51.12,-10.01,;50.64,-11.48,;50.21,-8.77,;51.12,-7.52,;52.59,-8,;53.91,-7.22,;53.91,-5.68,)|
Structure:
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