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PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer
Descriptor:	3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.15 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SQ2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) isomer
Descriptor:	7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SRK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer
Descriptor:	(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SQ9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers
Descriptor:	(1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SRW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer
Descriptor:	Non-structural protein 3, methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SQB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers
Descriptor:	(1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SS3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ
Descriptor:	N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.15 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SSI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU
Descriptor:	(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.15 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SQL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2689779890
Descriptor:	3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SQY

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer
Descriptor:	(1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SSN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer
Descriptor:	(1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.15 Å)
Cite:	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

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479779298 - (R,S) and (S,R) isomers
Descriptor:	(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
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SOI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers
Descriptor:	3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid, 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	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

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562532 - (R) and (S) isomers
Descriptor:	(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
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	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

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer
Descriptor:	3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SOL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer
Descriptor:	(8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SQS

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001240411747
Descriptor:	(4P)-4-[(4M)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SOJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000642067873 - (R) isomer
Descriptor:	Non-structural protein 3, [(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	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

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5021669050 - (S,S) isomer
Descriptor:	(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	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

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000302059710 - (R) isomer
Descriptor:	5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SPX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003958539
Descriptor:	(5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SOM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000835985505 - (S) isomer
Descriptor:	Non-structural protein 3, [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

5SQ3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367848 - (R) isomer
Descriptor:	Non-structural protein 3, [(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-06
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	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

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000559260078
Descriptor:	3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	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

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers
Descriptor:	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
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2022-06-09
Release date:	2022-07-13
Last modified:	2023-09-20
Method:	X-RAY DIFFRACTION (1.05 Å)
Cite:	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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Total results:	1843
Displayed results:	25
Sorted by:	Deposition date (from newest)
Query:	covid-19