Sulfonamide-related conformational effects and their importance in structure-based design.
Article Details
- CitationCopy to clipboard
Senger S, Chan C, Convery MA, Hubbard JA, Shah GP, Watson NS, Young RJ
Sulfonamide-related conformational effects and their importance in structure-based design.
Bioorg Med Chem Lett. 2007 May 15;17(10):2931-4. Epub 2007 Feb 16.
- PubMed ID
- 17336062 [ View in PubMed]
- Abstract
Structure-based design (SBD) is a challenging endeavour since even localised SAR can hardly ever be explained by the variation of just one dominating factor. Here, we present a rare example where structural information combined with ab initio calculations clearly indicate that the observed difference in biological activity is dominated by conformational effects. The learnings discussed are successfully put to the test and have the potential to be of general use as a qualitative guide in SBD efforts.
DrugBank Data that Cites this Article
- Binding Properties
Drug Target Property Measurement pH Temperature (°C) (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE Prothrombin Ki (nM) 2 N/A N/A Details 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE Prothrombin Ki (nM) 17 N/A N/A Details GW-813893 Prothrombin Ki (nM) 367 N/A N/A Details