タイトル | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 58, Page 8877-8895, Year 2015 |
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掲載日 | 2015年6月25日 (構造データの登録日) |
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著者 | Heald, R. / Bowman, K.K. / Bryan, M.C. / Burdick, D. / Chan, B. / Chan, E. / Chen, Y. / Clausen, S. / Dominguez-Fernandez, B. / Eigenbrot, C. ...Heald, R. / Bowman, K.K. / Bryan, M.C. / Burdick, D. / Chan, B. / Chan, E. / Chen, Y. / Clausen, S. / Dominguez-Fernandez, B. / Eigenbrot, C. / Elliott, R. / Hanan, E.J. / Jackson, P. / Knight, J. / La, H. / Lainchbury, M. / Malek, S. / Mann, S. / Merchant, M. / Mortara, K. / Purkey, H. / Schaefer, G. / Schmidt, S. / Seward, E. / Sideris, S. / Shao, L. / Wang, S. / Yeap, K. / Yen, I. / Yu, C. / Heffron, T.P. |
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リンク | J. Med. Chem. / PubMed:26455919 |
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手法 | X線回折 |
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解像度 | 2.1 - 3 Å |
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構造データ | PDB-5c8k: EGFR kinase domain mutant "TMLR" with compound 1 手法: X-RAY DIFFRACTION / 解像度: 3 Å PDB-5c8m: EGFR kinase domain mutant "TMLR" with compound 17 手法: X-RAY DIFFRACTION / 解像度: 2.9 Å PDB-5c8n: EGFR kinase domain mutant "TMLR" with compound 23 手法: X-RAY DIFFRACTION / 解像度: 2.401 Å PDB-5cal: EGFR kinase domain mutant "TMLR" with compound 24 手法: X-RAY DIFFRACTION / 解像度: 2.7 Å PDB-5can: EGFR kinase domain mutant "TMLR" with compound 27 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å PDB-5cao: EGFR kinase domain mutant "TMLR" with compound 29 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-5cap: EGFR kinase domain mutant "TMLR" with compound 30 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-5caq: EGFR kinase domain mutant "TMLR" with compound 33 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-5cas: EGFR kinase domain mutant "TMLR" with compound 41a 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5cau: EGFR kinase domain mutant "TMLR" with compound 41b 手法: X-RAY DIFFRACTION / 解像度: 2.25 Å PDB-5cav: EGFR kinase domain with compound 41a 手法: X-RAY DIFFRACTION / 解像度: 2.73 Å |
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化合物 | ChemComp-4YV: 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
ChemComp-4YW: 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
ChemComp-4YX: N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
ChemComp-4Z8: 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
ChemComp-4ZB: (3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
ChemComp-4ZG: N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
ChemComp-4ZH: 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
ChemComp-4ZJ: N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine
ChemComp-4ZQ: (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
ChemComp-4ZR: (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol
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由来 | homo sapiens (ヒト)
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キーワード | Transferase/transferase inhibitor / protein kinase inhibitor / Transferase-transferase inhibitor complex / phosphotransfer / inhibitor / protein kinase |
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