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7UC7
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BU of 7uc7 by Molmil
Stat5a Core in complex with Compound 17
分子名称: GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A
著者Meagher, J.L, Stuckey, J.A.
登録日2022-03-16
公開日2023-02-15
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.102 Å)
主引用文献Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
J.Med.Chem., 66, 2023
7MSD
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BU of 7msd by Molmil
Structure of EED bound to EEDi-6068
分子名称: (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, FORMIC ACID, Polycomb protein EED
著者Petrunak, E, Stuckey, J.
登録日2021-05-11
公開日2021-10-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
7MSB
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BU of 7msb by Molmil
Structure of EED bound to EEDi-4259
分子名称: (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED
著者Petrunak, E, Stuckey, J.
登録日2021-05-11
公開日2021-10-20
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
5SSF
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BU of 5ssf by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN
分子名称: 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide, 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 (1.15 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
5SS0
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BU of 5ss0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v
分子名称: 3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide, 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 (1.15 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
5SSG
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BU of 5ssg by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer
分子名称: (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic 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 (1.15 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
5SS2
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BU of 5ss2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L
分子名称: N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide, 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 (1.15 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
5SSH
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BU of 5ssh by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer
分子名称: 3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine, 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 (1.15 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
5SS1
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BU of 5ss1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm
分子名称: (8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide, 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 (1.15 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
5SSI
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BU of 5ssi by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU
分子名称: (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
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 (1.15 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
5SS4
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BU of 5ss4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU
分子名称: (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic 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 (1.15 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
5SSJ
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BU of 5ssj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT
分子名称: 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-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 (1.15 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
5SS3
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BU of 5ss3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ
分子名称: N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide, 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 (1.15 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
5SSK
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BU of 5ssk by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer
分子名称: (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-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 (1.15 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
5SS5
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BU of 5ss5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer
分子名称: (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]propanoic 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 (1.15 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
5SSL
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BU of 5ssl by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF
分子名称: 1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide, 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 (1.15 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
5SS7
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BU of 5ss7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S
分子名称: 4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic 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 (1.15 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
5SSN
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BU of 5ssn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer
分子名称: (1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-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 (1.15 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
5SS6
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BU of 5ss6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal
分子名称: 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-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 (1.15 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
5SSO
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BU of 5sso by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers
分子名称: (8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid, (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-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 (1.15 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
5SS8
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BU of 5ss8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr
分子名称: (4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic 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 (1.15 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
5SSM
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BU of 5ssm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers
分子名称: (1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-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 (1.15 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
5SS9
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BU of 5ss9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer
分子名称: (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic 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 (1.15 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
5SSR
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BU of 5ssr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300
分子名称: 3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-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 (1.15 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
5SRC
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BU of 5src by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers
分子名称: (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid, (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic 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

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