タイトル | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 62, Page 3254-3267, Year 2019 |
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掲載日 | 2018年10月26日 (構造データの登録日) |
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著者 | Chong, P.Y. / Shotwell, J.B. / Miller, J. / Price, D.J. / Maynard, A. / Voitenleitner, C. / Mathis, A. / Williams, S. / Pouliot, J.J. / Creech, K. ...Chong, P.Y. / Shotwell, J.B. / Miller, J. / Price, D.J. / Maynard, A. / Voitenleitner, C. / Mathis, A. / Williams, S. / Pouliot, J.J. / Creech, K. / Wang, F. / Fang, J. / Zhang, H. / Tai, V.W. / Turner, E. / Kahler, K.M. / Crosby, R. / Peat, A.J. |
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リンク | J. Med. Chem. / PubMed:30763090 |
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手法 | X線回折 |
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解像度 | 1.95 - 2.3 Å |
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構造データ | PDB-6mvk: HCV NS5B 1b N316 bound to Compound 18 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-6mvo: HCV NS5B 1A Y316 bound to Compound 49 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-6mvp: HCV NS5B 1b N316 bound to Compound 18 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-6mvq: HCV NS5B 1b N316 bound to Compound 31 手法: X-RAY DIFFRACTION / 解像度: 2.14 Å |
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化合物 | ChemComp-K4J: (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
ChemComp-K4P: 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
ChemComp-K4S: (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
ChemComp-K4M: (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
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由来 | hepatitis c virus subtype 1b (C型肝炎ウイルス) hepacivirus c (ウイルス) hepatitis c virus genotype 1b (isolate bk) (C型肝炎ウイルス)
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キーワード | VIRAL PROTEIN / Hepatitus C / NS5B / REPLICATION |
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