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6ZRB
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BU of 6zrb by Molmil
Crystal structure of SMYD3 conjugate with piperidine-based covalent inhibitor EM127
分子名称: ACETATE ION, Histone-lysine N-methyltransferase SMYD3, N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide, ...
著者Talibov, V.O, Eriksson, D.
登録日2020-07-13
公開日2022-07-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery of the 4-aminopiperidine-based compound EM127 for the site-specific covalent inhibition of SMYD3
Eur.J.Med.Chem., 2022
8OWO
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BU of 8owo by Molmil
SMYD3 in complex with fragment FL01507
分子名称: 3-oxidanylbenzenecarbonitrile, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ...
著者Lund, B.A, Cederfelt, D, Dobritzsch, D.
登録日2023-04-28
公開日2023-08-30
最終更新日2024-07-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening.
Rsc Med Chem, 15, 2024
7NEO
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BU of 7neo by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15
分子名称: 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-02-04
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7NBT
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BU of 7nbt by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21
分子名称: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-01-27
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
1G35
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BU of 1g35 by Molmil
CRYSTAL STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR, AHA024
分子名称: 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL, HIV-1 PROTEASE
著者Lindberg, J, Unge, T.
登録日2000-10-23
公開日2001-06-06
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
1G2K
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BU of 1g2k by Molmil
HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047
分子名称: 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE, PROTEASE RETROPEPSIN
著者Lindberg, J, Unge, T.
登録日2000-10-20
公開日2001-06-01
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.
J.Med.Chem., 44, 2001
4BAO
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BU of 4bao by Molmil
Thrombin in complex with inhibitor
分子名称: (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAM
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BU of 4bam by Molmil
Thrombin in complex with inhibitor
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAH
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BU of 4bah by Molmil
Thrombin in complex with inhibitor
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAQ
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BU of 4baq by Molmil
Thrombin in complex with inhibitor
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAN
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BU of 4ban by Molmil
Thrombin in complex with inhibitor
分子名称: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
4BAK
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BU of 4bak by Molmil
Thrombin in complex with inhibitor
分子名称: (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ...
著者Xue, Y, Musil, D.
登録日2012-09-14
公開日2013-01-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
7BIJ
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BU of 7bij by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13
分子名称: (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-01-12
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B2U
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BU of 7b2u by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1
分子名称: (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-11-27
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B5Z
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BU of 7b5z by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6
分子名称: 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-12-07
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B77
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BU of 7b77 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8
分子名称: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-12-09
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7AU4
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BU of 7au4 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3
分子名称: (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-11-02
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B2J
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BU of 7b2j by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5
分子名称: 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ...
著者Talibov, V.O.
登録日2020-11-27
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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件を2024-08-07に公開中

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