EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
ジャーナル・号・ページ	J. Med. Chem., Vol. 60, Page 3002-3019, Year 2017
掲載日	2017年1月7日 (構造データの登録日)
著者	Planken, S. / Behenna, D.C. / Nair, S.K. / Johnson, T.O. / Nagata, A. / Almaden, C. / Bailey, S. / Ballard, T.E. / Bernier, L. / Cheng, H. ...Planken, S. / Behenna, D.C. / Nair, S.K. / Johnson, T.O. / Nagata, A. / Almaden, C. / Bailey, S. / Ballard, T.E. / Bernier, L. / Cheng, H. / Cho-Schultz, S. / Dalvie, D. / Deal, J.G. / Dinh, D.M. / Edwards, M.P. / Ferre, R.A. / Gajiwala, K.S. / Hemkens, M. / Kania, R.S. / Kath, J.C. / Matthews, J. / Murray, B.W. / Niessen, S. / Orr, S.T. / Pairish, M. / Sach, N.W. / Shen, H. / Shi, M. / Solowiej, J. / Tran, K. / Tseng, E. / Vicini, P. / Wang, Y. / Weinrich, S.L. / Zhou, R. / Zientek, M. / Liu, L. / Luo, Y. / Xin, S. / Zhang, C. / Lafontaine, J.
リンク	J. Med. Chem. / PubMed:28287730
手法	X線回折
解像度	1.33 - 2.53 Å
構造データ	PDB-5ug8: Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide 手法: X-RAY DIFFRACTION / 解像度: 1.46 Å PDB-5ug9: Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide 手法: X-RAY DIFFRACTION / 解像度: 1.33 Å PDB-5uga: Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium 手法: X-RAY DIFFRACTION / 解像度: 1.82 Å PDB-5ugb: Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium 手法: X-RAY DIFFRACTION / 解像度: 2.53 Å PDB-5ugc: Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide 手法: X-RAY DIFFRACTION / 解像度: 1.58 Å
化合物	ChemComp-8BP: N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-HOH: WATER ChemComp-8AM: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-8BM: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium ChemComp-8BS: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
由来	homo sapiens (ヒト)
キーワード	TRANSFERASE/TRANSFERASE INHIBITOR / Kinase / covalent inhibitor / lung cancer / TRANSFERASE-TRANSFERASE INHIBITOR complex