4LI5
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![BU of 4li5 by Molmil](/molmil-images/mine/4li5) | EGFR-K IN COMPLEX WITH N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl] Prop-2-enamide | Descriptor: | Epidermal growth factor receptor, N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide, SODIUM ION | Authors: | Debreczeni, J.E, Seiffert, G.B, Kiefersauer, R, Augustin, M, Nagel, S, Ward, R, Anderton, M, Ashton, S, Bethel, P, Box, M, Butterworth, S, Colclough, N, Chroley, C, Chuaqui, C, Cross, D, Eberlein, C, Finlay, R, Hill, G, Grist, M, Klinowska, T, Lane, C, Martin, S, Orme, J, Smith, P, Wang, F, Waring, M. | Deposit date: | 2013-07-02 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (EGFR). J.Med.Chem., 56, 2013
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4V0G
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![BU of 4v0g by Molmil](/molmil-images/mine/4v0g) | JAK3 in complex with a covalent EGFR inhibitor | Descriptor: | N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide, TYROSINE-PROTEIN KINASE JAK3 | Authors: | Debreczeni, J.E, Hennessy, E.J, Chuaquini, C, Ashton, S, Coclough, N, Cross, D.A.E, Eberlein, C, Gingipalli, L, Klinowska, T.C.M, Orme, J.P, Sha, L, Wu, X. | Deposit date: | 2014-09-16 | Release date: | 2016-01-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Utilisation of Structure Based Design to Identify Novel, Irreversible Inhibitors of the Epidermal Growth Factor Receptor (Egfr) Harboring the Gatekeeper T790M Mutation To be Published
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3FAA
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![BU of 3faa by Molmil](/molmil-images/mine/3faa) | |
4GRB
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![BU of 4grb by Molmil](/molmil-images/mine/4grb) | Casein kinase 2 (CK2) bound to inhibitor | Descriptor: | 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid, CHLORIDE ION, Casein kinase II subunit alpha | Authors: | Larsen, N.A, Dowling, J.E, Ferguson, A.D. | Deposit date: | 2012-08-24 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo. ACS Med Chem Lett, 4, 2013
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4P90
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![BU of 4p90 by Molmil](/molmil-images/mine/4p90) | Crystal structure of the kinase domain of human PAK1 in complex with compound 15 | Descriptor: | Serine/threonine-protein kinase PAK 1, [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone | Authors: | Ferguson, A.D. | Deposit date: | 2014-04-01 | Release date: | 2014-09-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity. MEDCHEMCOMM, 2014
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4C61
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![BU of 4c61 by Molmil](/molmil-images/mine/4c61) | Inhibitors of Jak2 Kinase domain | Descriptor: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Read, J.A, Green, I, Pollard, H, Howard, T. | Deposit date: | 2013-09-17 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors. J.Med.Chem., 57, 2014
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4C62
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![BU of 4c62 by Molmil](/molmil-images/mine/4c62) | Inhibitors of Jak2 Kinase domain | Descriptor: | ACETATE ION, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Read, J, Green, I, Pollard, H, Howard, T. | Deposit date: | 2013-09-17 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors. J.Med.Chem., 57, 2014
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7RA5
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![BU of 7ra5 by Molmil](/molmil-images/mine/7ra5) | CDK2 IN COMPLEX WITH COMPOUND 4 | Descriptor: | 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine, Cyclin-dependent kinase 2 | Authors: | Marineau, J.J, Malojcic, G. | Deposit date: | 2021-06-30 | Release date: | 2021-11-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7. J.Med.Chem., 65, 2022
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3KCF
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![BU of 3kcf by Molmil](/molmil-images/mine/3kcf) | |
5E1E
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![BU of 5e1e by Molmil](/molmil-images/mine/5e1e) | Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1 | Authors: | Ferguson, A.D. | Deposit date: | 2015-09-29 | Release date: | 2015-11-25 | Last modified: | 2015-12-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of azabenzimidazoles as potent JAK1 selective inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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3ULI
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![BU of 3uli by Molmil](/molmil-images/mine/3uli) | Human Cyclin Dependent Kinase 2 (CDK2) bound to azabenzimidazole derivative | Descriptor: | 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide, Cyclin-dependent kinase 2 | Authors: | Larsen, N.A, Tucker, J.A, Wang, T. | Deposit date: | 2011-11-10 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of azabenzimidazole derivatives as potent, selective inhibitors of TBK1/IKK epsilon kinases. Bioorg.Med.Chem.Lett., 22, 2012
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3U4U
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![BU of 3u4u by Molmil](/molmil-images/mine/3u4u) | Casein kinase 2 in complex with AZ-Inhibitor | Descriptor: | 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid, CHLORIDE ION, Casein kinase II subunit alpha | Authors: | Larsen, N.A, Dowling, J. | Deposit date: | 2011-10-10 | Release date: | 2012-08-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Potent and Selective Inhibitors of CK2 Kinase Identified through Structure-Guided Hybridization. ACS Med Chem Lett, 3, 2012
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5KBR
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![BU of 5kbr by Molmil](/molmil-images/mine/5kbr) | Pak1 in complex with 7-azaindole inhibitor | Descriptor: | (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone, Serine/threonine-protein kinase PAK 1 | Authors: | Ferguson, A. | Deposit date: | 2016-06-03 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett, 7, 2016
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5KBQ
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![BU of 5kbq by Molmil](/molmil-images/mine/5kbq) | Pak1 in complex with bis-anilino pyrimidine inhibitor | Descriptor: | Serine/threonine-protein kinase PAK 1, [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | Authors: | Ferguson, A. | Deposit date: | 2016-06-03 | Release date: | 2016-09-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors. ACS Med Chem Lett, 7, 2016
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5H8B
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![BU of 5h8b by Molmil](/molmil-images/mine/5h8b) | Crystal structure of CK2 with compound 2 | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | Authors: | Ferguson, A.D. | Deposit date: | 2015-12-23 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo. Acs Med.Chem.Lett., 7, 2016
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5H8G
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![BU of 5h8g by Molmil](/molmil-images/mine/5h8g) | Crystal structure of CK2 with compound 7b | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Ferguson, A.D. | Deposit date: | 2015-12-23 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo. Acs Med.Chem.Lett., 7, 2016
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5H8E
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![BU of 5h8e by Molmil](/molmil-images/mine/5h8e) | Crystal structure of CK2 with compound 7h | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Casein kinase II subunit alpha, ... | Authors: | Ferguson, A.D. | Deposit date: | 2015-12-23 | Release date: | 2016-02-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo. Acs Med.Chem.Lett., 7, 2016
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5N21
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![BU of 5n21 by Molmil](/molmil-images/mine/5n21) | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | Descriptor: | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid, B-cell lymphoma 6 protein, CHLORIDE ION | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
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5N1X
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![BU of 5n1x by Molmil](/molmil-images/mine/5n1x) | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | Descriptor: | B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
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5N1Z
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![BU of 5n1z by Molmil](/molmil-images/mine/5n1z) | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand | Descriptor: | B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
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5N1V
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![BU of 5n1v by Molmil](/molmil-images/mine/5n1v) | Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
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5N20
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![BU of 5n20 by Molmil](/molmil-images/mine/5n20) | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | Descriptor: | B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide | Authors: | Robb, G, Ferguson, A, Hargreaves, D. | Deposit date: | 2017-02-06 | Release date: | 2017-05-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
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