7QWY
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 61 | Descriptor: | 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-26 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.443 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QVT
| BAZ2A bromodomain in complex with picolinamide derivative fragment 13 | Descriptor: | 1,2-ETHANEDIOL, 4-piperidin-4-yloxypyridine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-23 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QXL
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 77 | Descriptor: | 1-[2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-4-[3,3,3-tris(fluoranyl)propyl]-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-26 | Release date: | 2022-09-28 | 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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7QYE
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 78 | Descriptor: | 1-[4-cyclopentyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-28 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QX9
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 65 | Descriptor: | 3-[[4-(4-ethanoyl-3,5-dimethyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-26 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QVV
| BAZ2A bromodomain in complex with pyridone derivative fragment 36 | Descriptor: | 5-(4-azanylpiperidin-1-yl)carbonyl-1~{H}-pyridin-2-one, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-23 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QX2
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 63 | Descriptor: | 1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-26 | Release date: | 2022-09-28 | 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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6P6G
| Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors | Descriptor: | 5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl)amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | Authors: | Elkins, P.A, Wang, L. | Deposit date: | 2019-06-03 | Release date: | 2020-01-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery of Isoxazole Amides as Potent and Selective SMYD3 Inhibitors. Acs Med.Chem.Lett., 11, 2020
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6P6K
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7RN5
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7RNI
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7R9L
| Crystal structure of HPK1 in complex with compound 2 | Descriptor: | 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.332 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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7R9P
| Crystal structure of HPK1 in complex with compound 14 | Descriptor: | 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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7R9N
| Crystal structure of HPK1 in complex with GNE1858 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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7R53
| Crystal structure of human TLR8 in complex with Compound 15 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine, Toll-like receptor 8, ... | Authors: | Faller, M, Zink, F. | Deposit date: | 2022-02-10 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.121 Å) | Cite: | Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist. Acs Med.Chem.Lett., 13, 2022
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7R52
| Crystal structure of human TLR8 in complex with Compound 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-methoxy-6-pyridin-4-yl-1~{H}-indole, Toll-like receptor 8, ... | Authors: | Faller, M, Zink, F. | Deposit date: | 2022-02-10 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.943 Å) | Cite: | Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist. Acs Med.Chem.Lett., 13, 2022
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7R54
| Crystal structure of human TLR8 in complex with Compound 4 | Descriptor: | (5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | Authors: | Faller, M, Zink, F. | Deposit date: | 2022-02-10 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.836 Å) | Cite: | Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist. Acs Med.Chem.Lett., 13, 2022
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7RC9
| Crystal structure of human TLR8 ectodomain bound to small molecule antagonist 21 | Descriptor: | 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | Authors: | Critton, D.A. | Deposit date: | 2021-07-07 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Identification of 2-Pyridinylindole-Based Dual Antagonists of Toll-like Receptors 7 and 8 (TLR7/8). Acs Med.Chem.Lett., 13, 2022
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6P1L
| Crystal structure of EGFR in complex with EAI045 | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-05-20 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6P1D
| Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-05-19 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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7QYV
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 109 | Descriptor: | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-(4-oxidanylbutyl)piperazine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QYW
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 111 | Descriptor: | (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QYT
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 80 | Descriptor: | 3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QYU
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 88 | Descriptor: | 2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-29 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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7QZB
| BAZ2A bromodomain in complex with acetylpyrrole derivative compound 98 | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Caflisch, A, Lolli, G. | Deposit date: | 2022-01-31 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.151 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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