7N5Y

Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor

7N5Y の概要

• エントリーDOI: 10.2210/pdb7n5y/pdb
• 分子名称: Tyrosine-protein kinase BTK, IMIDAZOLE, 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, ... (5 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: 33191.10

構造登録者

Dougan, D.R.,Lawson, J.D. (登録日: 2021-06-07, 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 (1.85 Å)