タイトル | A multi-pronged evaluation of aldehyde-based tripeptidyl 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 114570-114570, Year 2022 |
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掲載日 | 2021年8月19日 (構造データの登録日) |
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著者 | Ma, Y. / Yang, K.S. / Geng, Z.Z. / Alugubelli, Y.R. / Shaabani, N. / Vatansever, E.C. / Ma, X.R. / Cho, C.C. / Khatua, K. / Xiao, J. ...Ma, Y. / Yang, K.S. / Geng, Z.Z. / Alugubelli, Y.R. / Shaabani, N. / Vatansever, E.C. / Ma, X.R. / Cho, C.C. / Khatua, K. / 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:35779291 |
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手法 | X線回折 |
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解像度 | 1.63 - 3 Å |
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構造データ | PDB-7rvm: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-7rvn: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-7rvo: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7rvp: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI14 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-7rvq: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 手法: X-RAY DIFFRACTION / 解像度: 2.48 Å PDB-7rvr: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 手法: X-RAY DIFFRACTION / 解像度: 2.46 Å PDB-7rvs: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7rvt: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI20 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-7rvu: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-7rvv: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 手法: X-RAY DIFFRACTION / 解像度: 3 Å PDB-7rvw: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7rvx: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7rvy: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI25 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7rvz: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-7rw0: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7rw1: Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI28 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å |
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化合物 | ChemComp-7V2: N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7VB: N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
ChemComp-7VI: N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7VQ: N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7VW: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7W5: N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-81L: N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7XK: N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-2-cyclopropylacetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7XT: N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7Y2: N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
ChemComp-7YB: benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate
ChemComp-7YI: benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate
ChemComp-7YQ: O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-7YW: O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-7YZ: N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
ChemComp-800: N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
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由来 | - severe acute respiratory syndrome coronavirus 2 (ウイルス)
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キーワード | VIRAL PROTEIN / HYDROLASE/INHIBITOR / COVID-19 / SARS-CoV-2 / main protease / reversible covalent inhibitors / HYDROLASE-INHIBITOR complex |
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