title: Arylsulfonamides: a study of the relationship between activity and conformational preferences for a series of factor Xa inhibitors.
abstract: Torsional scans of sulfonamide S-C bonds in small model systems of a series of arylsulfonamide factor Xa inhibitors were performed in order to investigate if conformational effects can help to rationalise the observed SAR. Computational results were in good agreement with the experimental data indicating that the sulfonamide conformation plays an important role in determining the activity in this particular series of factor Xa inhibitors.
authors.affiliation: GlaxoSmithKline, Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, UK. stefan.x.senger@gsk.com
authors.forename: Stefan
authors.initials: S
authors.lastname: Senger
authors.forename: Máire A
authors.initials: MA
authors.lastname: Convery
authors.forename: Chuen
authors.initials: C
authors.lastname: Chan
authors.forename: Nigel S
authors.initials: NS
authors.lastname: Watson
mesh_terms: D000990:Antithrombin III / Q000737:chemistry* / Q000494:pharmacology*; D018360:Crystallography, X-Ray; D015195:Drug Design; D008968:Molecular Conformation; D011485:Protein Binding; D013329:Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D013449:Sulfonamides; D000990:Antithrombin III