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7BTV

Crystal structure of EHMT2 SET domain in complex with compound 5.

7BTV の概要
エントリーDOI10.2210/pdb7btv/pdb
分子名称Histone-lysine N-methyltransferase EHMT2, ZINC ION, S-ADENOSYLMETHIONINE, ... (5 entities in total)
機能のキーワードprotein-small molecule inhibitor complex, transferase-transferase inhibitor complex, transferase
由来する生物種Homo sapiens (Human)
タンパク質・核酸の鎖数2
化学式量合計67272.95
構造登録者
Suzuki, M.,Mizuno, T.,Katayama, K. (登録日: 2020-04-03, 公開日: 2020-11-11, 最終更新日: 2023-11-29)
主引用文献Katayama, K.,Ishii, K.,Tsuda, E.,Yotsumoto, K.,Hiramoto, K.,Suzuki, M.,Yasumatsu, I.,Igarashi, W.,Torihata, M.,Ishiyama, T.,Katagiri, T.
Discovery of novel histone lysine methyltransferase G9a/GLP (EHMT2/1) inhibitors: Design, synthesis, and structure-activity relationships of 2,4-diamino-6-methylpyrimidines.
Bioorg.Med.Chem.Lett., 30:127475-127475, 2020
Cited by
PubMed Abstract: The discovery and optimization of a novel series of G9a/GLP (EHMT2/1) inhibitors are described. Starting from known G9a/GLP inhibitor 5, efforts to explore the structure-activity relationship and optimize drug properties led to a novel compound 13, the side chain of which was converted to tetrahydroazepine. Compound 13 showed increased G9a/GLP inhibitory activity compared with compound 5. In addition, compound 13 exhibited improved human ether-a-go-go related gene (hERG) inhibitory activity over compound 5 and also improved pharmacokinetic profile in mice (oral bioavailability: 17 to 40%). Finally, the co-crystal structure of G9a in complex with compound 13 provides the basis for the further development of tetrahydroazepine-based G9a/GLP inhibitors.
PubMed: 32781218
DOI: 10.1016/j.bmcl.2020.127475
主引用文献が同じPDBエントリー
実験手法
X-RAY DIFFRACTION (2 Å)
構造検証レポート
Validation report summary of 7btv
検証レポート(詳細版)ダウンロードをダウンロード

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件を2024-10-30に公開中

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