7O18

N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET282

これはPDB形式変換不可エントリーです。

7O18 の概要

• エントリーDOI: 10.2210/pdb7o18/pdb
• 分子名称: Bromodomain-containing protein 4, 1,2-ETHANEDIOL, (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole, ... (4 entities in total)
• 機能のキーワード: inhibitor, histone, epigenetic reader, bromodomain, brd4, bromodomain containing protein 4, antagonist, transcription
• 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: 15674.05

構造登録者

Chung, C. (登録日: 2021-03-28, 公開日: 2021-10-13, 最終更新日: 2024-05-01)

主引用文献

Jones, K.L.,Beaumont, D.M.,Bernard, S.G.,Bit, R.A.,Campbell, S.P.,Chung, C.W.,Cutler, L.,Demont, E.H.,Dennis, K.,Gordon, L.,Gray, J.R.,Haase, M.V.,Lewis, A.J.,McCleary, S.,Mitchell, D.J.,Moore, S.M.,Parr, N.,Robb, O.J.,Smithers, N.,Soden, P.E.,Suckling, C.J.,Taylor, S.,Walker, A.L.,Watson, R.J.,Prinjha, R.K.
Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.
J.Med.Chem., 64:12200-12227, 2021

PubMed Abstract: The functions of the bromodomain and extra terminal (BET) family of proteins have been implicated in a wide range of diseases, particularly in the oncology and immuno-inflammatory areas, and several inhibitors are under investigation in the clinic. To mitigate the risk of attrition of these compounds due to structurally related toxicity findings, additional molecules from distinct chemical series were required. Here we describe the structure- and property-based optimization of the tool molecule I-BET151 toward I-BET282E, a molecule with properties suitable for progression into clinical studies.

PubMed: 34387088
DOI: 10.1021/acs.jmedchem.1c00855

実験手法

X-RAY DIFFRACTION (1.7 Å)