タイトル | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals. |
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ジャーナル・号・ページ | Eur. J. Med. Chem., Vol. 240, Page 114596-114596, Year 2022 |
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掲載日 | 2021年9月15日 (構造データの登録日) |
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著者 | Alugubelli, Y.R. / Geng, Z.Z. / Yang, K.S. / Shaabani, N. / Khatua, K. / Ma, X.R. / Vatansever, E.C. / Cho, C.C. / Ma, Y. / Xiao, J. ...Alugubelli, Y.R. / Geng, Z.Z. / Yang, K.S. / Shaabani, N. / Khatua, K. / Ma, X.R. / Vatansever, E.C. / Cho, C.C. / Ma, Y. / Xiao, J. / Blankenship, L.R. / Yu, G. / Sankaran, B. / Li, P. / Allen, R. / Ji, H. / Xu, S. / Liu, W.R. |
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リンク | Eur. J. Med. Chem. / PubMed:35839690 |
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手法 | X線回折 |
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解像度 | 1.7 - 2.6 Å |
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構造データ | PDB-7s6w: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 手法: X-RAY DIFFRACTION / 解像度: 2.29 Å PDB-7s6x: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7s6y: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7s6z: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7s70: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-7s71: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI35 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7s72: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-7s73: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7s74: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI38 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7s75: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å |
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化合物 | ChemComp-8G9: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-I70: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8GW: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-I71: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8H3: (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8H9: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(hexylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-8I0: (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
ChemComp-I69: (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name)
ChemComp-I68: N-(tert-butylcarbamoyl)-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-8I7: (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
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由来 | ![](img/tx_virus.gif) severe acute respiratory syndrome coronavirus 2 (ウイルス)
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キーワード | VIRAL PROTEIN / HYDROLASE/INHIBITOR / main protease / HYDROLASE-INHIBITOR complex |
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