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8S9Z
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BU of 8s9z by Molmil
Mpro inhibitors of SARS-CoV-2
分子名称: 3C-like proteinase nsp5, Mpro inhibitor
著者Blankenship, L.R, Liu, W.R.
登録日2023-03-30
公開日2024-04-03
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure of MPI89 with Mpro of SARS-CoV-2 at 1.85A resolution.
To Be Published
7SH7
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BU of 7sh7 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI87
分子名称: 3C-like proteinase nsp5, benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
著者Blankenship, L.R, Yang, K.S, Liu, W.R.
登録日2021-10-08
公開日2023-04-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献An Azapeptide Platform in Conjunction with Covalent Warheads to Uncover High-Potency Inhibitors for SARS-CoV-2 Main Protease.
Biorxiv, 2023
8STY
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BU of 8sty by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI60
分子名称: 3C-like proteinase nsp5, benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
著者Blankenship, L.B, Liu, W.R.
登録日2023-05-11
公開日2023-08-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
8STZ
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BU of 8stz by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37
分子名称: 3C-like proteinase nsp5, benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
著者Blankenship, L.B, Liu, W.R.
登録日2023-05-11
公開日2023-08-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
7M2P
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BU of 7m2p by Molmil
Structure of the SARS-CoV-2 3CL protease in complex with inhibitor 18
分子名称: 3C-like proteinase, Inhibitor 18 in bound form
著者Yang, K, Li, L.
登録日2021-03-17
公開日2021-08-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Self-Masked Aldehyde Inhibitors: A Novel Strategy for Inhibiting Cysteine Proteases.
J.Med.Chem., 64, 2021
7TUU
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BU of 7tuu by Molmil
Structure of the SARS-CoV-2 main protease in complex with halicin
分子名称: 3C-like proteinase nsp5, 5-nitro-1,3-thiazole
著者Yang, K.S, Liu, W.R.
登録日2022-02-03
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Repurposing Halicin as a potent covalent inhibitor for the SARS-CoV-2 main protease.
Curr Res Chem Biol, 2, 2022
7UU9
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BU of 7uu9 by Molmil
Crystal structure of the SARS-CoV-2 main protease in its apo-form
分子名称: 3C-like proteinase nsp5
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7SDC
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BU of 7sdc by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09
分子名称: (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
著者Yang, K.S, Liu, W.R.
登録日2021-09-29
公開日2022-11-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
7SDA
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BU of 7sda by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49
分子名称: 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
著者Yang, K.S, Liu, W.R.
登録日2021-09-29
公開日2022-11-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
7SD9
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BU of 7sd9 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48
分子名称: 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
著者Yang, K.S, Liu, W.R.
登録日2021-09-29
公開日2022-11-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
7UUA
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BU of 7uua by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8
分子名称: 3C-like proteinase nsp5, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7UUB
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BU of 7uub by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7UUE
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BU of 7uue by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI85
分子名称: 3C-like proteinase nsp5, benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7UU6
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BU of 7uu6 by Molmil
Crystal structure of the SARS-CoV-2 main protease in its apo-form
分子名称: 3C-like proteinase nsp5
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7UU8
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BU of 7uu8 by Molmil
Crystal structure of the SARS-CoV-2 main protease in its apo-form
分子名称: 3C-like proteinase nsp5
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7UUD
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BU of 7uud by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33
分子名称: (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, 3C-like proteinase nsp5
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7UUC
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BU of 7uuc by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19
分子名称: 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7UU7
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BU of 7uu7 by Molmil
Crystal structure of the SARS-CoV-2 main protease in its apo-form
分子名称: 3C-like proteinase nsp5
著者Yang, K.S, Liu, W.R.
登録日2022-04-28
公開日2023-01-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献A Novel Y-Shaped, S-O-N-O-S-Bridged Cross-Link between Three Residues C22, C44, and K61 Is Frequently Observed in the SARS-CoV-2 Main Protease.
Acs Chem.Biol., 18, 2023
7JQ2
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BU of 7jq2 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JPY
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BU of 7jpy by Molmil
Crystal structure of the SARS-CoV-2 main protease in its apo-form
分子名称: 3C-like proteinase
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ4
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BU of 7jq4 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ0
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BU of 7jq0 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ1
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BU of 7jq1 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JPZ
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BU of 7jpz by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1
分子名称: (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ5
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BU of 7jq5 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8
分子名称: 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021

 

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