7B7G
 
 | | BAZ2A bromodomain in complex with compounds MS04 and B11 | | Descriptor: | 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine, 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.428 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7B7I
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN02 | | Descriptor: | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7B82
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN03 | | Descriptor: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-12 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7P88
 | | Crystal structure of YTHDC1 with compound YLI_DC1_002 | | Descriptor: | 2-chloranyl-~{N}-methyl-9~{H}-purin-6-amine, SULFATE ION, YTH domain-containing protein 1 | | Authors: | Bedi, R.K, Li, Y, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-07-21 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1
Eur J Med Chem Rep, 5, 2022
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5OWW
 | | Crystal structure of human BRD4(1) bromodomain in complex with UT22B | | Descriptor: | Bromodomain-containing protein 4, ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2017-09-04 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Acs Cent.Sci., 4, 2018
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5OVB
 | | Crystal structure of human BRD4(1) bromodomain in complex with DR46 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2017-08-28 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Acs Cent.Sci., 4, 2018
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5OWK
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5OWM
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7PL1
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5HCL
 | | Crystal Structure of the first bromodomain of BRD4 in complex with DMA | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N},~{N}-dimethylethanamide | | Authors: | Dong, J, Weber, F.E, Caflisch, A. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment.
Sci Rep, 7, 2017
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5ORB
 | | Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 30 | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 2017
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5OR8
 | | Crystal Structure of BAZ2A bromodomain in complex with 1,3-dimethyl-benzimidazolone compound 1 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide | | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 2017
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7BLD
 | | BAZ2A bromodomain in complex with compound UZH23 | | Descriptor: | 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical probes in the BAZ2A bromodomain
to be published
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7BL9
 | | BAZ2A bromodomain in complex with GSK2801 chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | | Deposit date: | 2021-01-18 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Chemical probes in the BAZ2A bromodomain
to be published
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7BLC
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7BL8
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7BLA
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7BLB
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4G2F
 | | Human EphA3 kinase domain in complex with compound 7 | | Descriptor: | 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-07-12 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics.
ACS MED.CHEM.LETT., 3, 2012
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4GK3
 | | Human EphA3 Kinase domain in complex with ligand 87 | | Descriptor: | 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4GK2
 | | Human EphA3 Kinase domain in complex with ligand 66 | | Descriptor: | 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4GK4
 | | Human EphA3 Kinase domain in complex with ligand 90 | | Descriptor: | 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4P5Z
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-20 | | Release date: | 2014-08-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
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4P5Q
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-19 | | Release date: | 2014-08-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
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4P4C
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-12 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
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