タイトル | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple). |
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ジャーナル・号・ページ | ACS Cent Sci, Vol. 4, Page 180-188, Year 2018 |
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掲載日 | 2017年4月4日 (構造データの登録日) |
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著者 | Batiste, L. / Unzue, A. / Dolbois, A. / Hassler, F. / Wang, X. / Deerain, N. / Zhu, J. / Spiliotopoulos, D. / Nevado, C. / Caflisch, A. |
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リンク | ACS Cent Sci / PubMed:29532017 |
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手法 | X線回折 |
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解像度 | 1.5 - 1.95 Å |
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構造データ | PDB-5nlk: Crystal structure of CREBBP bromodomain complexd with US13A 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5ovb: Crystal structure of human BRD4(1) bromodomain in complex with DR46 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-5owm: Crystal structure of human BRD4(1) bromodomain in complex with UT48 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-5oww: Crystal structure of human BRD4(1) bromodomain in complex with UT22B 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å |
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化合物 | ChemComp-92E: ~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide
ChemComp-AY2: ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
ChemComp-B0N: [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol
ChemComp-B0Q: ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide
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由来 | homo sapiens (ヒト)
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キーワード | TRANSFERASE / Inhibitor / Bromodomain / DNA BINDING PROTEIN / BRD4 bromodomain 1(BRP4(1)) |
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