タイトル | Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors. |
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ジャーナル・号・ページ | Bioorg. Med. Chem. Lett., Vol. 24, Page 2448-2452, Year 2014 |
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掲載日 | 2014年2月26日 (構造データの登録日) |
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著者 | Pastor, R.M. / Burch, J.D. / Magnuson, S. / Ortwine, D.F. / Chen, Y. / De La Torre, K. / Ding, X. / Eigenbrot, C. / Johnson, A. / Liimatta, M. ...Pastor, R.M. / Burch, J.D. / Magnuson, S. / Ortwine, D.F. / Chen, Y. / De La Torre, K. / Ding, X. / Eigenbrot, C. / Johnson, A. / Liimatta, M. / Liu, Y. / Shia, S. / Wang, X. / Wu, L.C. / Pei, Z. |
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リンク | Bioorg. Med. Chem. Lett. / PubMed:24767842 |
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手法 | X線回折 |
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解像度 | 2.58 - 2.95 Å |
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構造データ | PDB-4pp9: ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE) 手法: X-RAY DIFFRACTION / 解像度: 2.58 Å PDB-4ppa: ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) 手法: X-RAY DIFFRACTION / 解像度: 2.67 Å PDB-4ppb: ITK kinase domain with compound 28 (N-{1-[(1S)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) 手法: X-RAY DIFFRACTION / 解像度: 2.82 Å PDB-4ppc: ITK kinase domain with compound 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE) 手法: X-RAY DIFFRACTION / 解像度: 2.95 Å |
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化合物 | ChemComp-2VT: N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
ChemComp-2VV: N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
ChemComp-2VW: N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
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由来 | homo sapiens (ヒト)
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キーワード | transferase/transferase inhibitor / protein kinase / phospho-transfer / transferase-transferase inhibitor complex |
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