9D11
 
 | | Smarca2 Bromodomain in complex with compound 22 | | 分子名称: | (12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Meagher, J.L, Stuckey, J.A. | | 登録日 | 2024-08-07 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-02-05 | | 実験手法 | X-RAY DIFFRACTION (1.684 Å) | | 主引用文献 | Discovery of High-Affinity SMARCA2/4 Bromodomain Ligands and Development of Potent and Exceptionally Selective SMARCA2 PROTAC Degraders.
J.Med.Chem., 68, 2025
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8BW4
 | | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | 分子名称: | (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide, PH-interacting protein | | 著者 | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | 登録日 | 2022-12-06 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
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8BW3
 | | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | 分子名称: | (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | 著者 | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | 登録日 | 2022-12-06 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
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9D12
 | | Smarca2 Bromodomain in complex with compound 15 | | 分子名称: | (12'R)-4'-chloro-9'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one, ACETATE ION, Isoform Short of Probable global transcription activator SNF2L2, ... | | 著者 | Meagher, J.L, Stuckey, J.A. | | 登録日 | 2024-08-07 | | 公開日 | 2025-01-15 | | 最終更新日 | 2025-02-05 | | 実験手法 | X-RAY DIFFRACTION (2.099 Å) | | 主引用文献 | Discovery of High-Affinity SMARCA2/4 Bromodomain Ligands and Development of Potent and Exceptionally Selective SMARCA2 PROTAC Degraders.
J.Med.Chem., 68, 2025
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8BW2
 | | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | 分子名称: | (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide, PH-interacting protein | | 著者 | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | 登録日 | 2022-12-06 | | 公開日 | 2022-12-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
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6LQX
 | | Crystal structure of the CBP bromodomain in complex with small molecule LC-CPin7 | | 分子名称: | (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid, CREB-binding protein, SODIUM ION | | 著者 | Chen, Y, Zhang, F, Sun, Z, Bi, X, Luo, C. | | 登録日 | 2020-01-14 | | 公開日 | 2021-01-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Design, synthesis and biological evaluation of novel small molecule inhibitor of the CBP bromodomain with possible anti-leukemia effects
To Be Published
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8DYR
 | | BRD4-D1 in complex with BET inhibitor | | 分子名称: | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | 登録日 | 2022-08-04 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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8E17
 | | BRD4-D1 in complex with BET inhibitor | | 分子名称: | (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | 登録日 | 2022-08-09 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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6PRT
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6PS9
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | 分子名称: | 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | 著者 | Ilyichova, O.V, Scanlon, M.J. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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6PSB
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | 分子名称: | 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | 著者 | Ilyichova, O.V, Scanlon, M.J. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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6PPA
 | | Crystal structure of the unliganded bromodomain of human BRD7 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 7, PHOSPHATE ION | | 著者 | Chan, A, Karim, M.R, Zhu, J, Schonbrunn, E. | | 登録日 | 2019-07-05 | | 公開日 | 2020-03-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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8DNQ
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6Q3Z
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16k | | 分子名称: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-12-04 | | 公開日 | 2019-03-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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8BPT
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8C11
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9E1K
 | | Discovery of Potent, Highly Selective and Efficacious SMARCA2 Degraders - Compound 11 | | 分子名称: | (12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-one, Isoform Short of Probable global transcription activator SNF2L2, ZINC ION | | 著者 | Strickland, C, Rice, C. | | 登録日 | 2024-10-21 | | 公開日 | 2024-12-18 | | 最終更新日 | 2025-02-05 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Discovery of Potent, Highly Selective, and Efficacious SMARCA2 Degraders.
J.Med.Chem., 68, 2025
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9E31
 | | Discovery of Potent, Highly Selective and Efficacious SMARCA2 Degraders - Compound 6 | | 分子名称: | (12'R)-4'-chloro-9'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one, ACETATE ION, Isoform Short of Probable global transcription activator SNF2L2, ... | | 著者 | Strickland, C, Rice, C. | | 登録日 | 2024-10-23 | | 公開日 | 2024-12-18 | | 最終更新日 | 2025-02-05 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Discovery of Potent, Highly Selective, and Efficacious SMARCA2 Degraders.
J.Med.Chem., 68, 2025
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9E30
 | | Discovery of Potent, Highly Selective and Efficacious SMARCA2 Degraders - Compound 13 | | 分子名称: | (12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one, ACETATE ION, Isoform Short of Probable global transcription activator SNF2L2, ... | | 著者 | Strickland, C, Rice, C. | | 登録日 | 2024-10-23 | | 公開日 | 2024-12-18 | | 最終更新日 | 2025-02-05 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Discovery of Potent, Highly Selective, and Efficacious SMARCA2 Degraders.
J.Med.Chem., 68, 2025
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6Q3Y
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i | | 分子名称: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-12-04 | | 公開日 | 2019-03-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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8F6G
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8CZA
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-IV-075 | | 分子名称: | 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain testis-specific protein, SODIUM ION | | 著者 | Chan, A, Schonbrunn, E. | | 登録日 | 2022-05-24 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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6ONY
 | | BRD2_Bromodomain1 complex with inhibitor 744 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | 著者 | Longenecker, K.L, Bigelow, L. | | 登録日 | 2019-04-22 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
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8CV6
 | | Peptide 4.2B in complex with BRD4.2 | | 分子名称: | ACETYL GROUP, AMINO GROUP, BRD4 protein, ... | | 著者 | Franck, C, Mackay, J.P. | | 登録日 | 2022-05-18 | | 公開日 | 2023-05-24 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and characterization of cyclic peptides selective for the C-terminal bromodomains of BET family proteins.
Structure, 31, 2023
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8CV5
 | | Peptide 4.2B in complex with BRD3.2 | | 分子名称: | ACETYL GROUP, AMINO GROUP, Bromodomain-containing protein 3, ... | | 著者 | Franck, C, Mackay, J.P. | | 登録日 | 2022-05-18 | | 公開日 | 2023-05-24 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Discovery and characterization of cyclic peptides selective for the C-terminal bromodomains of BET family proteins.
Structure, 31, 2023
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