Design of novel, potent, noncovalent inhibitors of thrombin with nonbasic P-1 substructures: rapid structure-activity studies by solid-phase synthesis

J Med Chem. 1998 Mar 26;41(7):1011-3. doi: 10.1021/jm9706933.

Abstract

Study of surface representations of the inhibitor-bound thrombin P-1 pocket revealed a lipophilic recess in this pocket which is not occupied by any known inhibitor. Solid-phase synthesis was used to generate benzylamides of D-diphenylAlaPro by aminolysis of Boc dipeptide Kaiser resin. The resulting amides inhibited thrombin in the range IC50 = 3-13,000 nM, and the structure-activity relationships and molecular modeling suggest a unique fit of the benzyl side chain into P-1 with the meta substituent occupying the recess.

MeSH terms

  • Antithrombins / chemical synthesis*
  • Antithrombins / chemistry
  • Benzhydryl Compounds / chemical synthesis*
  • Benzhydryl Compounds / chemistry
  • Drug Design
  • Models, Molecular
  • Pyrroles / chemical synthesis*
  • Pyrroles / chemistry
  • Structure-Activity Relationship
  • Thrombin / antagonists & inhibitors*

Substances

  • Antithrombins
  • Benzhydryl Compounds
  • L 373722
  • L 377009
  • Pyrroles
  • Thrombin