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TitleStructure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 8754-8773, Year 2018
Publish dateJun 21, 2018 (structure data deposition date)
AuthorsHuddle, B.C. / Grimley, E. / Buchman, C.D. / Chtcherbinine, M. / Debnath, B. / Mehta, P. / Yang, K. / Morgan, C.A. / Li, S. / Felton, J. ...Huddle, B.C. / Grimley, E. / Buchman, C.D. / Chtcherbinine, M. / Debnath, B. / Mehta, P. / Yang, K. / Morgan, C.A. / Li, S. / Felton, J. / Sun, D. / Mehta, G. / Neamati, N. / Buckanovich, R.J. / Hurley, T.D. / Larsen, S.D.
External linksJ. Med. Chem. / PubMed:30221940
MethodsX-ray diffraction
Resolution2 Å
Structure data

PDB-6dum:
ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-YB:
YTTERBIUM (III) ION

ChemComp-A5Y:
6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChemComp-NAI:
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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