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TitleSynthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 6634-6655, Year 2021
Publish dateNov 6, 2020 (structure data deposition date)
AuthorsXu, L. / Hartz, R.A. / Beno, B.R. / Ghosh, K. / Shukla, J.K. / Kumar, A. / Patel, D. / Kalidindi, N. / Lemos, N. / Gautam, S.S. ...Xu, L. / Hartz, R.A. / Beno, B.R. / Ghosh, K. / Shukla, J.K. / Kumar, A. / Patel, D. / Kalidindi, N. / Lemos, N. / Gautam, S.S. / Ellsworth, B.A. / Shah, D. / Sale, H. / Cheng, D. / Regueiro-Ren, A.
External linksJ. Med. Chem. / PubMed:33988358
MethodsX-ray diffraction
Resolution1.08 - 1.8 Å
Structure data

PDB-7df5:
Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7df6:
Mouse Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-H5O:
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsCARBOHYDRATE / Inhibitor / Complex / Galectin-3 CRD / Galectin-3 Carbohydrate Recognition Domain / Tetrahydropyran / Thiodigalactoside

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