5TNT

Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors

5TNT の概要

• エントリーDOI: 10.2210/pdb5tnt/pdb
• 関連するPDBエントリー: 5TNO
• 分子名称: Coagulation factor IX, N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide, SODIUM ION, ... (6 entities in total)
• 機能のキーワード: serine proteinase, blood coagulation, coagulation factor, hydrolase-2, hydrolase inhibitor complex, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (Human); 詳細
• 細胞内の位置: Secreted : P00740 P00740
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 33676.15

構造登録者

Sakurada, I.,Endo, T.,Hikita, K.,Hirabayashi, T.,Hosaka, Y.,Kato, Y.,Maeda, Y.,Matsumoto, S.,Mizuno, T.,Nagasue, A.,Nishimura, T.,Shimada, S.,Shinozaki, M.,Taguchi, K.,Takeuchi, K.,Yokoyama, T.,Hruza, A.,Reichert, P.,Zhang, T.,Wood, H.B.,Nakao, K.,Furusako, S. (登録日: 2016-10-14, 公開日: 2017-04-26, 最終更新日: 2024-10-30)

主引用文献

Sakurada, I.,Endo, T.,Hikita, K.,Hirabayashi, T.,Hosaka, Y.,Kato, Y.,Maeda, Y.,Matsumoto, S.,Mizuno, T.,Nagasue, H.,Nishimura, T.,Shimada, S.,Shinozaki, M.,Taguchi, K.,Takeuchi, K.,Yokoyama, T.,Hruza, A.,Reichert, P.,Zhang, T.,Wood, H.B.,Nakao, K.,Furusako, S.
Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors.
Bioorg. Med. Chem. Lett., 27:2622-2628, 2017

PubMed Abstract: Using structure based drug design, novel aminobenzisoxazoles as coagulation factor IXa inhibitors were designed and synthesized. Highly selective inhibition of FIXa over FXa was demonstrated. Anticoagulation profile of selected compounds was evaluated by aPTT and PT tests. In vitro ADMET and pharmacokinetic (PK) profiles were also evaluated.

PubMed: 28408226
DOI: 10.1016/j.bmcl.2017.03.002

実験手法

X-RAY DIFFRACTION (1.4 Å)