4G17

Crystal structure of ck1g3 with 2-[(4-TERT-BUTYLPHENYL)AMINO]-1H-BENZIMIDAZOLE-6-CARBONITRILE

4G17 の概要

• エントリーDOI: 10.2210/pdb4g17/pdb
• 関連するPDBエントリー: 4G16
• 分子名称: Casein kinase I isoform gamma-3, 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile (3 entities in total)
• 機能のキーワード: ck1g, kinase, inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm: Q9Y6M4
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 38759.58

構造登録者

Huang, X. (登録日: 2012-07-10, 公開日: 2013-05-22, 最終更新日: 2023-09-13)

主引用文献

Hua, Z.,Huang, X.,Bregman, H.,Chakka, N.,DiMauro, E.F.,Doherty, E.M.,Goldstein, J.,Gunaydin, H.,Huang, H.,Mercede, S.,Newcomb, J.,Patel, V.F.,Turci, S.M.,Yan, J.,Wilson, C.,Martin, M.W.
2-Phenylamino-6-cyano-1H-benzimidazole-based isoform selective casein kinase 1 gamma (CK1g)inhibitors
Bioorg.Med.Chem.Lett., 22:5392-5395, 2012

PubMed Abstract: Screening of the Amgen compound library led to the identification of 2-phenylamino-6-cyano-1H-benzimidazole 1a as a potent CK1 gamma inhibitor with excellent kinase selectivity and unprecedented CK1 isoform selectivity. Further structure-based optimization of this series resulted in the discovery of 1h which possessed good enzymatic and cellular potency, excellent CK1 isoform and kinase selectivity, and acceptable pharmacokinetic properties.

PubMed: 22877629
DOI: 10.1016/j.bmcl.2012.07.046

実験手法

X-RAY DIFFRACTION (2.1 Å)