タイトル | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. |
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ジャーナル・号・ページ | ACS Chem. Biol., Vol. 13, Page 2438-2448, Year 2018 |
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掲載日 | 2017年6月24日 (構造データの登録日) |
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著者 | Wang, J. / Erazo, T. / Ferguson, F.M. / Buckley, D.L. / Gomez, N. / Munoz-Guardiola, P. / Dieguez-Martinez, N. / Deng, X. / Hao, M. / Massefski, W. ...Wang, J. / Erazo, T. / Ferguson, F.M. / Buckley, D.L. / Gomez, N. / Munoz-Guardiola, P. / Dieguez-Martinez, N. / Deng, X. / Hao, M. / Massefski, W. / Fedorov, O. / Offei-Addo, N.K. / Park, P.M. / Dai, L. / DiBona, A. / Becht, K. / Kim, N.D. / McKeown, M.R. / Roberts, J.M. / Zhang, J. / Sim, T. / Alessi, D.R. / Bradner, J.E. / Lizcano, J.M. / Blacklow, S.C. / Qi, J. / Xu, X. / Gray, N.S. |
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リンク | ACS Chem. Biol. / PubMed:30102854 |
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手法 | X線回折 |
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解像度 | 1.172 - 1.68 Å |
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構造データ | PDB-5wa5: Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 手法: X-RAY DIFFRACTION / 解像度: 1.172 Å PDB-6cd4: Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG046 手法: X-RAY DIFFRACTION / 解像度: 1.23 Å PDB-6cd5: Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD17-26 手法: X-RAY DIFFRACTION / 解像度: 1.58 Å PDB-6cis: Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-6ciy: Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069 手法: X-RAY DIFFRACTION / 解像度: 1.68 Å PDB-6cj1: Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071 手法: X-RAY DIFFRACTION / 解像度: 1.53 Å PDB-6cj2: Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG056 手法: X-RAY DIFFRACTION / 解像度: 1.47 Å |
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化合物 | ChemComp-4K4: 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one / LRRK2-IN-1
ChemComp-EX1: 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChemComp-R4L: 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChemComp-X26: 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChemComp-F3J: 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChemComp-F2S: 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChemComp-FND: 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChemComp-X27: 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
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由来 | - homo sapiens (ヒト)
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キーワード | TRANSFERASE/TRANSFERASE INHIBITOR / Kinase / Inhibitor / CELL CYCLE / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSCRIPTION/INHIBITOR / BRD4 / TRANSCRIPTION / TRANSCRIPTION-INHIBITOR complex |
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