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5SOM
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BU of 5som by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer
分子名称: Non-structural protein 3, [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SQZ
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BU of 5sqz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1039058598
分子名称: N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR2
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BU of 5sr2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with EN300-36602160
分子名称: (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOU
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BU of 5sou by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000285507655 - (R) and (S) isomers
分子名称: 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one, 5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR4
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BU of 5sr4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers
分子名称: (1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol, (1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOK
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BU of 5sok by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000302059710 - (R) isomer
分子名称: 5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR3
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BU of 5sr3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021669050 - (S,S) isomer
分子名称: (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOR
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BU of 5sor by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000110510893
分子名称: 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR6
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BU of 5sr6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3011799020 - (R) isomer
分子名称: (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOT
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BU of 5sot by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers
分子名称: Non-structural protein 3, {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol, {1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR7
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BU of 5sr7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,S,R) isomers
分子名称: (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid, (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOX
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BU of 5sox by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000043461211
分子名称: 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR5
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BU of 5sr5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265454473 - (R) isomer
分子名称: (2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR8
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BU of 5sr8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914650235 - (S) isomer
分子名称: Non-structural protein 3, [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]acetic acid
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOP
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BU of 5sop by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364194305 - (R) isomer
分子名称: (5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRB
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BU of 5srb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562532 - (R) and (S) isomers
分子名称: (8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid, (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-2-oxa-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOV
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BU of 5sov by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers
分子名称: 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRA
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BU of 5sra by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5372052920 - (R) isomer
分子名称: (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SON
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BU of 5son by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer
分子名称: 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SR9
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BU of 5sr9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3562259556 - (R) isomer
分子名称: Non-structural protein 3, methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOS
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BU of 5sos by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000559260078
分子名称: 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOW
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BU of 5sow by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000118179920
分子名称: 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOY
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BU of 5soy by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000222377450
分子名称: 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SOZ
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BU of 5soz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000827900828
分子名称: (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SP2
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BU of 5sp2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers
分子名称: Non-structural protein 3, [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid, [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023

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件を2024-07-10に公開中

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