3ULI

Human Cyclin Dependent Kinase 2 (CDK2) bound to azabenzimidazole derivative

3ULI の概要

• エントリーDOI: 10.2210/pdb3uli/pdb
• 分子名称: Cyclin-dependent kinase 2, 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide (3 entities in total)
• 機能のキーワード: azabenzimidazole derivative, phosphotransfer, complex with cyclin a or cyclin e, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm, cytoskeleton, microtubule organizing center, centrosome: P24941
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34449.85

構造登録者

Larsen, N.A.,Tucker, J.A.,Wang, T. (登録日: 2011-11-10, 公開日: 2013-08-14, 最終更新日: 2024-02-28)

主引用文献

Wang, T.,Block, M.A.,Cowen, S.,Davies, A.M.,Devereaux, E.,Gingipalli, L.,Johannes, J.,Larsen, N.A.,Su, Q.,Tucker, J.A.,Whitston, D.,Wu, J.,Zhang, H.J.,Zinda, M.,Chuaqui, C.
Discovery of azabenzimidazole derivatives as potent, selective inhibitors of TBK1/IKK epsilon kinases.
Bioorg.Med.Chem.Lett., 22:2063-2069, 2012

PubMed Abstract: The design, synthesis and biological evaluation of a series of azabenzimidazole derivatives as TBK1/IKKε kinase inhibitors are described. Starting from a lead compound 1a, iterative design and SAR exploitation of the scaffold led to analogues with nM enzyme potencies against TBK1/IKKε. These compounds also exhibited excellent cellular activity against TBK1. Further structure-based design to improve selectivity over CDK2 and Aurora B resulted in compounds such as 5b-e. These probe compounds will facilitate study of the complex cancer biology of TBK1 and IKKε.

PubMed: 22305584
DOI: 10.1016/j.bmcl.2012.01.018

実験手法

X-RAY DIFFRACTION (2 Å)