7M90
 
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M91
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25 | | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M8O
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M8M
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 11 | | Descriptor: | 3C-like proteinase, 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M8Y
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15 | | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M8X
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M8Z
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 3C-like proteinase, 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M8P
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7M8N
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
|
|
7N44
 | | Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13) | | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | | Authors: | Reilly, R.A, Zhang, C.H, Deshmukh, M.G, Ippolito, J.A, Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2021-06-03 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.
Acs Med.Chem.Lett., 12, 2021
|
|
7L12
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14 | | Descriptor: | (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-12-14 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
|
|
7L14
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26 | | Descriptor: | 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-12-14 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
|
|
7L13
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21 | | Descriptor: | (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-12-14 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
|
|
7L10
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4 | | Descriptor: | 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-12-13 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
|
|
7L11
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase | | Authors: | Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2020-12-14 | | Release date: | 2021-03-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
|
|
