タイトル | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 64, Page 13451-13474, Year 2021 |
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掲載日 | 2020年12月20日 (構造データの登録日) |
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著者 | Rohm, S. / Berger, B.T. / Schroder, M. / Chatterjee, D. / Mathea, S. / Joerger, A.C. / Pinkas, D.M. / Bufton, J.C. / Tjaden, A. / Kovooru, L. ...Rohm, S. / Berger, B.T. / Schroder, M. / Chatterjee, D. / Mathea, S. / Joerger, A.C. / Pinkas, D.M. / Bufton, J.C. / Tjaden, A. / Kovooru, L. / Kudolo, M. / Pohl, C. / Bullock, A.N. / Muller, S. / Laufer, S. / Knapp, S. |
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リンク | J. Med. Chem. / PubMed:34506142 |
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手法 | X線回折 |
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解像度 | 1.80005236022 - 2.75 Å |
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構造データ | PDB-7bcm: The DDR1 Kinase Domain Bound To SR302 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-7bdo: MAPK14 bound with SR302 手法: X-RAY DIFFRACTION / 解像度: 2.7 Å PDB-7bdq: MAPK14 bound with SR300 手法: X-RAY DIFFRACTION / 解像度: 2.75 Å PDB-7be4: Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR159 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-7be5: Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 手法: X-RAY DIFFRACTION / 解像度: 1.80005236022 Å PDB-7be6: Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159 手法: X-RAY DIFFRACTION / 解像度: 1.87081933411 Å |
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化合物 | ChemComp-TBK: ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
ChemComp-TJZ: ~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide
ChemComp-TK5: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
ChemComp-TKB: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
ChemComp-TJW: 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide
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由来 | - homo sapiens (ヒト)
- mus musculus (ハツカネズミ)
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キーワード | TRANSFERASE / Kinase Cancer Inhibitor / p38a / Inhibitor / MAPK14 / Structural Genomics / Structural Genomics Consortium / SGC / kinase inhibitor / structure-guided design / DDR1 receptor tyrosine kinase / structure-based design |
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