Theoretical and experimental design of atypical kinase inhibitors: application to p38 MAP kinase

…, AJ Dipesa, KM Donahue, MA Dombroski…

Index: McClure, Kim F.; Abramov, Yuriy A.; Laird, Ellen R.; Barberia, John T.; Cai, Weiling; Carty, Thomas J.; Cortina, Santo R.; Danley, Dennis E.; Dipesa, Alan J.; Donahue, Kathleen M.; Dombroski, Mark A.; Elliott, Nancy C.; Gabel, Christopher A.; Han, Seungil; Hynes, Thomas R.; LeMotte, Peter K.; Mansour, Mahmoud N.; Marr, Eric S.; Letavic, Michael A.; Pandit, Jayvardhan; Ripin, David B.; Sweeney, Francis J.; Tan, Douglas; Tao, Yong Journal of Medicinal Chemistry, 2005 , vol. 48, # 18 p. 5728 - 5737

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Citation Number: 51

Abstract

Mimics of the benzimidazolone nucleus found in inhibitors of p38 kinase are proposed, and their theoretical potential as bioisosteres is described. A set of calculated descriptors relevant to the anticipated binding interaction for the fragments 1-methyl-1 H-benzotriazole 5, 3-methyl-benzo [d] isoxazole 3, and 3-methyl-[1, 2, 4] triazolo [4, 3-a] pyridine 4, pyridine 1, and 1, 3-dimethyl-1, 3-dihydro-benzoimidazol-2-one 2 are reported. The design ...