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9F5C
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BU of 9f5c by Molmil
UP1 in complex with Z198195770
分子名称: Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, N-[3-(carbamoylamino)phenyl]acetamide
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4W
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BU of 9f4w by Molmil
UP1 in complex with Z54508609
分子名称: 1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F5G
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BU of 9f5g by Molmil
UP1 in complex with EN300-115958
分子名称: 1-[(2R)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F5F
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BU of 9f5f by Molmil
UP1 in complex with Z992569480
分子名称: (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4D
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BU of 9f4d by Molmil
UP1 in complex with Z1203107138
分子名称: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-27
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F5E
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BU of 9f5e by Molmil
UP1 in complex with Z30820160
分子名称: Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, N-(4-methyl-1,3-thiazol-2-yl)propanamide
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4J
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BU of 9f4j by Molmil
UP1 in complex with Z416341642
分子名称: (2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4L
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BU of 9f4l by Molmil
UP1 in complex with Z104584152
分子名称: Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, N,N-dimethyl-N~2~-phenylglycinamide
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4N
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BU of 9f4n by Molmil
UP1 in complex with Z137811222
分子名称: 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4U
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BU of 9f4u by Molmil
UP1 in complex with Z111529496
分子名称: Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methoxy-ethanamide
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F54
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BU of 9f54 by Molmil
UP1 in complex with EN300-197154
分子名称: 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4S
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BU of 9f4s by Molmil
UP1 in complex with Z56880342
分子名称: Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4X
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BU of 9f4x by Molmil
UP1 in complex with Z1220452176
分子名称: Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4G
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BU of 9f4g by Molmil
UP1 in complex with Z1373445602
分子名称: 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-27
公開日2024-05-08
最終更新日2025-01-29
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
9F4P
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BU of 9f4p by Molmil
UP1 in complex with Z1217960891
分子名称: (3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed
著者Dunnett, L, Prischi, F.
登録日2024-04-28
公開日2024-05-08
最終更新日2025-01-22
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Enhanced identification of small molecules binding to hnRNPA1 via cryptic pockets mapping coupled with X-Ray fragment screening.
Biorxiv, 2024
5REC
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BU of 5rec by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559
分子名称: 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RER
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BU of 5rer by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615
分子名称: 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFB
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BU of 5rfb by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFR
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BU of 5rfr by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169
分子名称: 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGJ
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BU of 5rgj by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425)
分子名称: (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-04-07
公開日2020-04-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RGP
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BU of 5rgp by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771)
分子名称: 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-04-07
公開日2020-04-15
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REH
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BU of 5reh by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846
分子名称: 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5REX
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BU of 5rex by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287
分子名称: 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RF6
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BU of 5rf6 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854
分子名称: 3C-like proteinase, 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RH4
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BU of 5rh4 by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659)
分子名称: (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-05-15
公開日2020-05-27
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published

230744

件を2025-01-29に公開中

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