title: Structure-based design of novel groups for use in the P1 position of thrombin inhibitor scaffolds. Part 1: Weakly basic azoles.
abstract: Despite their relatively weak basicity, simple azoles, specifically imidazoles and aminothiazoles, can function as potent surrogates for the more basic amines (e.g., alkyl amines, amidines, guanidines, etc.) which are most often employed as the P1 ligand in the design of noncovalent small molecule inhibitors of thrombin.
authors.affiliation: Department of Medicinal Chemistry, Merck Research Laboratories, West Point, PA 19486, USA. richard_isaacs@merck.com
authors.forename: Richard C A
authors.initials: RC
authors.lastname: Isaacs
authors.forename: Mark G
authors.initials: MG
authors.lastname: Solinsky
authors.forename: Kellie J
authors.initials: KJ
authors.lastname: Cutrona
authors.forename: Christina L
authors.initials: CL
authors.lastname: Newton
authors.forename: Adel M
authors.initials: AM
authors.lastname: Naylor-Olsen
authors.forename: Julie A
authors.initials: JA
authors.lastname: Krueger
authors.forename: S Dale
authors.initials: SD
authors.lastname: Lewis
authors.forename: Bobby J
authors.initials: BJ
authors.lastname: Lucas
mesh_terms: D001393:Azoles / Q000737:chemistry / Q000494:pharmacology*; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000494:pharmacology*; D008024:Ligands; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D013917:Thrombin / Q000037:antagonists & inhibitors*; D014357:Trypsin / Q000187:drug effects
chemical_list: D001393:Azoles; D004791:Enzyme Inhibitors; D008024:Ligands; D014357:Trypsin; D013917:Thrombin