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PDB: 16 件
8UDJ
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BU of 8udj by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor DEL_2
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-28
公開日2024-12-25
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDQ
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BU of 8udq by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 1
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, SODIUM ION
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-28
公開日2024-12-25
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDF
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BU of 8udf by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor DEL_7
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-(methylamino)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, CHLORIDE ION, ...
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-28
公開日2024-12-25
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDW
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BU of 8udw by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 2
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-29
公開日2024-12-25
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UEB
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BU of 8ueb by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 30
分子名称: 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-4-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, ...
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-30
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UEA
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BU of 8uea by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 29
分子名称: 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, ...
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-30
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDP
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BU of 8udp by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 14
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-28
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UEF
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BU of 8uef by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 32
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-[(4-methoxybutyl)amino]-4-oxobutan-2-yl}-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-10-01
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UEG
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BU of 8ueg by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 27
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-10-01
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDX
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BU of 8udx by Molmil
Crystal structure of SARS-CoV-2 3CL protease with C145 sulfinic acid in complex with inhibitor 17
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-{[3-(4-methylpiperazin-1-yl)propyl]amino}-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-29
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UEI
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BU of 8uei by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 28
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]amino}butan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-10-01
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UE0
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BU of 8ue0 by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 47
分子名称: 2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5, CHLORIDE ION, ...
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-29
公開日2025-01-15
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDO
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BU of 8udo by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 15
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[5-(dimethylamino)pentyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-28
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDM
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BU of 8udm by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 16
分子名称: 1,2-ETHANEDIOL, 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide, 3C-like proteinase nsp5
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-28
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UDY
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BU of 8udy by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 25
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide, 3C-like proteinase nsp5, CALCIUM ION, ...
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-09-29
公開日2025-01-15
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025
8UEH
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BU of 8ueh by Molmil
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 31
分子名称: 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)amino]butan-2-yl}-D-phenylalaninamide, 3C-like proteinase nsp5, CHLORIDE ION
著者Forouhar, F, Liu, H, Zack, A, Iketani, S, Williams, A, Vaz, D.R, Habashi, D.L, Choi, K, Resnick, S.J, Chavez, A, Ho, D.D, Stockwell, B.R.
登録日2023-10-01
公開日2025-01-01
最終更新日2025-01-15
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.
Nat Commun, 16, 2025

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件を2025-07-16に公開中

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