8EG5
 
 | | huCaspase-6 in complex with inhibitor 3a | | 分子名称: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | | 著者 | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | | 登録日 | 2022-09-11 | | 公開日 | 2023-05-10 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
J.Am.Chem.Soc., 145, 2023
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6HN2
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 5 | | 分子名称: | 14-3-3 protein sigma, 2-(3,4-dichlorophenyl)-~{N}-(2-sulfanylethyl)ethanamide, Estrogen Receptor, ... | | 著者 | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | 登録日 | 2018-09-13 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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6HKB
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 3 | | 分子名称: | (1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol, 14-3-3 protein sigma, Estrogen receptor, ... | | 著者 | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | 登録日 | 2018-09-06 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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6HHP
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 1 | | 分子名称: | (1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol, 14-3-3 protein sigma, Estrogen receptor, ... | | 著者 | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | 登録日 | 2018-08-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.802 Å) | | 主引用文献 | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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6HKF
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 4 | | 分子名称: | (1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol, 14-3-3 protein sigma, Estrogen receptor, ... | | 著者 | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | 登録日 | 2018-09-06 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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6HMU
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C45 mutant bound to disulfide fragment PPI stabilizer 6 | | 分子名称: | 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide, Estrogen receptor, ... | | 著者 | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | 登録日 | 2018-09-12 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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8F97
 | | Compound 5 bound to procaspase-6 | | 分子名称: | 1,2-ETHANEDIOL, 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol, CHLORIDE ION, ... | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F9D
 | | Compound 21 bound to procaspase-6 | | 分子名称: | 1,2-ETHANEDIOL, 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F78
 | | Compound 1 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-18 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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6HMT
 | | Ternary complex of Estrogen Receptor alpha peptide and 14-3-3 sigma C42 mutant bound to disulfide fragment PPI stabilizer 2 | | 分子名称: | 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, Estrogen Receptor, ... | | 著者 | Sijbesma, E, Hallenbeck, K.K, Leysen, S, Arkin, M.R, Ottmann, C. | | 登録日 | 2018-09-12 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Site-Directed Fragment-Based Screening for the Discovery of Protein-Protein Interaction Stabilizers.
J. Am. Chem. Soc., 141, 2019
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8F9A
 | | Compound 11 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F9B
 | | Compound 19 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F99
 | | Compound 10 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F9C
 | | Compound 20 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F98
 | | Compound 8 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8F96
 | | Compound 3 bound to procaspase-6 | | 分子名称: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | 著者 | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | 登録日 | 2022-11-23 | | 公開日 | 2023-12-13 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8ANF
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1074359) | | 分子名称: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | 著者 | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | 登録日 | 2022-08-05 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8AXU
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075297) | | 分子名称: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | 著者 | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | 登録日 | 2022-09-01 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8AOY
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075478) | | 分子名称: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | 著者 | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | 登録日 | 2022-08-09 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8AWG
 | | small molecule stabilizer for ERalpha and 14-3-3 (1074202) | | 分子名称: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | 著者 | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | 登録日 | 2022-08-29 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8AXE
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1074210) | | 分子名称: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide, Estrogen receptor, ... | | 著者 | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | 登録日 | 2022-08-31 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8AZE
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075306) | | 分子名称: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, ERalpha peptide, ... | | 著者 | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | 登録日 | 2022-09-06 | | 公開日 | 2023-09-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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8A62
 | | Small molecule stabilizer (compound 2) for FOXO1 and 14-3-3 | | 分子名称: | (3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | | 著者 | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | 登録日 | 2022-06-16 | | 公開日 | 2023-04-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A6H
 | | Small molecule stabilizer (compound 7) for C-RAF and 14-3-3 | | 分子名称: | 14-3-3 protein sigma, 3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one, CHLORIDE ION, ... | | 著者 | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | 登録日 | 2022-06-17 | | 公開日 | 2023-04-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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8A65
 | | Small molecule stabilizer (compound 3) for FOXO1 and 14-3-3 | | 分子名称: | (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide, 14-3-3 protein sigma, Forkhead box protein O1, ... | | 著者 | Kenanova, D.N, Visser, E.J, Virta, J, Sijbesma, E, Centorrino, F, Zhong, M, Vickery, H, Neitz, J, Brunsveld, L, Ottmann, C, Arkin, M.R. | | 登録日 | 2022-06-16 | | 公開日 | 2023-04-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A Systematic Approach to the Discovery of Protein-Protein Interaction Stabilizers.
Acs Cent.Sci., 9, 2023
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