5HVU

Rho-associated protein kinase 1 (ROCK 1) in complex with a pyridine thiazole piperidine inhibitor

5HVU の概要

• エントリーDOI: 10.2210/pdb5hvu/pdb
• 分子名称: Rho-associated protein kinase 1, 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide (3 entities in total)
• 機能のキーワード: kinase, inhibitor, complex, solubilizing group, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 96897.71

構造登録者

Jacobs, M.J. (登録日: 2016-01-28, 公開日: 2017-02-08, 最終更新日: 2023-09-27)

主引用文献

Gao, H.,Marhefka, C.,Jacobs, M.D.,Cao, J.,Bandarage, U.K.,Green, J.
ROCK inhibitors 2. Improving potency, selectivity and solubility through the application of rationally designed solubilizing groups.
Bioorg. Med. Chem. Lett., 2018

PubMed Abstract: Solubilizing groups have been frequently appended to kinase inhibitor drug molecules when solubility is insufficient for pharmaceutical development. Such groups are usually located at substitution sites that have minimal impact on target activity. In this report we describe the incorporation of solubilizing groups in a class of Rho kinase (ROCK) inhibitors that not only confer improved solubility, but also enhance target potency and selectivity against a closely related kinase, PKA.

PubMed: 29945794
DOI: 10.1016/j.bmcl.2018.06.043

実験手法

X-RAY DIFFRACTION (2.8 Å)