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7HPR
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BU of 7hpr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_50
Descriptor: (1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPS
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BU of 7hps by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_83
Descriptor: 1-{[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}cyclopropane-1-carboxamide, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPT
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BU of 7hpt by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_72
Descriptor: 9-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPU
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BU of 7hpu by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1718_59
Descriptor: (3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPV
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BU of 7hpv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1879_22
Descriptor: N-(2-acetamido-1,3-thiazole-5-sulfonyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPW
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BU of 7hpw by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_56
Descriptor: 4-{[(1R)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-{[(1S)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPX
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BU of 7hpx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_92
Descriptor: 7-fluoro-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-9H-pyrimido[4,5-b]indol-4-amine, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPY
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BU of 7hpy by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_91
Descriptor: (1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPZ
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BU of 7hpz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_34
Descriptor: 6-cyclopropyl-N-{[(3S)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ0
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BU of 7hq0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_49
Descriptor: 2-(5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carbonyl)-6-cyclopropyl-1lambda~6~,2,6-thiadiazinane-1,1-dione, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ1
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BU of 7hq1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_67
Descriptor: 4-bromo-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pent-4-enamide, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ2
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BU of 7hq2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_92
Descriptor: N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3-dimethylbutanamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ3
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BU of 7hq3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1709_75
Descriptor: 2-bromo-3-fluoro-4-[(propan-2-yl)oxy]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ4
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BU of 7hq4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_78
Descriptor: 3-{(3R)-3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl}-1,3-oxazolidin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ5
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BU of 7hq5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_85
Descriptor: (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylcyclohexane-1-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ6
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BU of 7hq6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1702_11
Descriptor: (4R)-N-[(1s,4S)-4-(3-hydroxy-2-methylbenzamido)cyclohexyl]imidazo[1,2-a]pyrimidine-7-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ7
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BU of 7hq7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_26
Descriptor: 6-{[(3-ethylphenyl)methyl]sulfanyl}-9H-purine, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ8
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BU of 7hq8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_95
Descriptor: (3R)-1-(2-fluoroethyl)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQ9
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BU of 7hq9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1690_45
Descriptor: (5S)-5-{[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-4,4-dimethylpyrrolidin-2-one, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQA
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BU of 7hqa by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1716_34
Descriptor: 4-{[(2-fluoro-5-hydroxyphenyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQB
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BU of 7hqb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_4
Descriptor: Non-structural protein 3, [(5S)-7-(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[3.5]nonan-5-yl]methanol
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQC
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BU of 7hqc by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_6
Descriptor: 5-ethyl-N-(4,4,4-trifluoro-2,2-dimethylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQD
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BU of 7hqd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_48
Descriptor: Non-structural protein 3, phenyl(4-{[(9H-purin-6-yl)sulfanyl]methyl}phenyl)methanone
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQE
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BU of 7hqe by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_79
Descriptor: 7-fluoro-N-[(3R)-oxolan-3-yl]-9H-pyrimido[4,5-b]indol-4-amine, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HQF
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BU of 7hqf by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_16
Descriptor: 6-({[3-(difluoromethyl)phenyl]methyl}sulfanyl)-9H-purine, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published

240681

數據於2025-08-20公開中

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