タイトル | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. |
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ジャーナル・号・ページ | J. Am. Chem. Soc., Vol. 144, Page 2905-2920, Year 2022 |
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掲載日 | 2020年11月2日 (構造データの登録日) |
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著者 | Luttens, A. / Gullberg, H. / Abdurakhmanov, E. / Vo, D.D. / Akaberi, D. / Talibov, V.O. / Nekhotiaeva, N. / Vangeel, L. / De Jonghe, S. / Jochmans, D. ...Luttens, A. / Gullberg, H. / Abdurakhmanov, E. / Vo, D.D. / Akaberi, D. / Talibov, V.O. / Nekhotiaeva, N. / Vangeel, L. / De Jonghe, S. / Jochmans, D. / Krambrich, J. / Tas, A. / Lundgren, B. / Gravenfors, Y. / Craig, A.J. / Atilaw, Y. / Sandstrom, A. / Moodie, L.W.K. / Lundkvist, A. / van Hemert, M.J. / Neyts, J. / Lennerstrand, J. / Kihlberg, J. / Sandberg, K. / Danielson, U.H. / Carlsson, J. |
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リンク | J. Am. Chem. Soc. / PubMed:35142215 |
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手法 | X線回折 |
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解像度 | 1.47 - 2.23 Å |
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構造データ | PDB-7au4: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 手法: X-RAY DIFFRACTION / 解像度: 1.82 Å PDB-7b2j: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-7b2u: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-7b5z: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7b77: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-7bij: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 手法: X-RAY DIFFRACTION / 解像度: 1.47 Å PDB-7nbt: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-7neo: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 手法: X-RAY DIFFRACTION / 解像度: 1.64 Å PDB-7o46: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 手法: X-RAY DIFFRACTION / 解像度: 2.23 Å PDB-7qbb: Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18 手法: X-RAY DIFFRACTION / 解像度: 2 Å |
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化合物 | ChemComp-RY5: (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
ChemComp-SQ2: 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one
ChemComp-SQ5: (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione
ChemComp-SYH: 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one
ChemComp-T0W: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide
ChemComp-TU8: (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
ChemComp-U7W: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone
ChemComp-U9H: 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
ChemComp-V18: 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione
ChemComp-V1B: 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
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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 / Inhibitor / complex / protease |
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