4KP6

Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative

4KP6 の概要

• エントリーDOI: 10.2210/pdb4kp6/pdb
• 分子名称: cAMP-specific 3',5'-cyclic phosphodiesterase 4B, 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile, MAGNESIUM ION, ... (6 entities in total)
• 機能のキーワード: pde4 inhibitor, phosphodiesterase, triazine, neutrophilia, copd, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 40590.50

構造登録者

Gewald, R.,Grunwald, C.,Egerland, U. (登録日: 2013-05-13, 公開日: 2013-07-10, 最終更新日: 2024-02-28)

主引用文献

Gewald, R.,Grunwald, C.,Egerland, U.
Discovery of triazines as potent, selective and orally active PDE4 inhibitors.
Bioorg.Med.Chem.Lett., 23:4308-4314, 2013

PubMed Abstract: Expanding on HTS hit 4 afforded a series of [1,3,5]triazine derivatives as novel PDE4 inhibitors. The SAR development and optimization process with the emphasis on ligand efficiency and physicochemical properties led to the discovery of compound 44 as a potent, selective and orally active PDE4 inhibitor.

PubMed: 23806553
DOI: 10.1016/j.bmcl.2013.05.099

実験手法

X-RAY DIFFRACTION (1.5 Å)