7N5R

Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor

7N5R の概要

• エントリーDOI: 10.2210/pdb7n5r/pdb
• 関連するPDBエントリー: 7N5O 7N5X 7N5Y
• 分子名称: Tyrosine-protein kinase BTK, IMIDAZOLE, 1,2-ETHANEDIOL, ... (6 entities in total)
• 機能のキーワード: cytoplasmic tyrosine kinase, transcriptional regulation, nuclear factor-kappab, transferase, 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: 1
• 化学式量合計: 33060.95

構造登録者

Dougan, D.R.,Lawson, J.D. (登録日: 2021-06-06, 公開日: 2021-09-08, 最終更新日: 2023-10-18)

• 主引用文献: Sabat, M.,Dougan, D.R.,Knight, B.,Lawson, J.D.,Scorah, N.,Smith, C.R.,Taylor, E.R.,Vu, P.,Wyrick, C.,Wang, H.,Balakrishna, D.,Hixon, M.,Madakamutil, L.,McConn, D.; Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.; J.Med.Chem., 64:12893-12902, 2021; PubMed: 34448571; DOI: 10.1021/acs.jmedchem.1c01026

実験手法

X-RAY DIFFRACTION (1.55 Å)