7DF5
Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor
Summary for 7DF5
| Entry DOI | 10.2210/pdb7df5/pdb |
| Related | 7DF6 |
| Descriptor | Galectin-3, MAGNESIUM ION, CHLORIDE ION, ... (5 entities in total) |
| Functional Keywords | inhibitor, complex, galectin-3 crd, carbohydrate |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 19367.88 |
| Authors | |
| Primary citation | Xu, L.,Hartz, R.A.,Beno, B.R.,Ghosh, K.,Shukla, J.K.,Kumar, A.,Patel, D.,Kalidindi, N.,Lemos, N.,Gautam, S.S.,Kumar, A.,Ellsworth, B.A.,Shah, D.,Sale, H.,Cheng, D.,Regueiro-Ren, A. Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors. J.Med.Chem., 64:6634-6655, 2021 Cited by PubMed Abstract: Galectin-3 is a member of a family of β-galactoside-binding proteins. A substantial body of literature reports that galectin-3 plays important roles in cancer, inflammation, and fibrosis. Small-molecule galectin-3 inhibitors, which are generally lactose or galactose-based derivatives, have the potential to be valuable disease-modifying agents. In our efforts to identify novel galectin-3 disaccharide mimics to improve drug-like properties, we found that one of the monosaccharide subunits can be replaced with a suitably functionalized tetrahydropyran ring. Optimization of the structure-activity relationships around the tetrahydropyran-based scaffold led to the discovery of potent galectin-3 inhibitors. Compounds , , and were selected for further in vivo evaluation. The synthesis, structure-activity relationships, and in vivo evaluation of novel tetrahydropyran-based galectin-3 inhibitors are described. PubMed: 33988358DOI: 10.1021/acs.jmedchem.0c02001 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.08 Å) |
Structure validation
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