5IMX

Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine

5IMX の概要

• エントリーDOI: 10.2210/pdb5imx/pdb
• 分子名称: ALK tyrosine kinase receptor, 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine (3 entities in total)
• 機能のキーワード: 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: Cell membrane ; Single-pass type I membrane protein : Q9UM73
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 37485.51

構造登録者

Wang, C.,Zhang, P.,Dong, J. (登録日: 2016-03-07, 公開日: 2016-05-04, 最終更新日: 2024-03-20)

主引用文献

Zhang, P.,Dong, J.,Zhong, B.,Zhang, D.,Yuan, H.,Jin, C.,Xu, X.,Li, H.,Zhou, Y.,Liang, Z.,Ji, M.,Xu, T.,Song, G.,Zhang, L.,Chen, G.,Meng, X.,Sun, D.,Shih, J.,Zhang, R.,Hou, G.,Wang, C.,Jin, Y.,Yang, Q.
Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors.
Bioorg.Med.Chem.Lett., 26:1910-1918, 2016

PubMed Abstract: Anaplastic lymphoma kinase (ALK) is a highly attractive therapeutic target for the treatment of some non-small cell lung cancer patients. This Letter describes the further SAR exploration on the novel 3-sulfonylpyrazol-4-amino pyrimidine scaffold. This work identified a compound 53 with very good in vitro/in vivo efficacies, good DMPK properties together with better hERG tolerability and it is currently being profiled for the evaluation as a potential pre-clinical candidate.

PubMed: 26979157
DOI: 10.1016/j.bmcl.2016.03.017

実験手法

X-RAY DIFFRACTION (2.12 Å)