1ZRZ
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![BU of 1zrz by Molmil](/molmil-images/mine/1zrz) | Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota | Descriptor: | 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, Protein kinase C, iota | Authors: | Messerschmidt, A, Macieira, S, Velarde, M, Baedeker, M, Benda, C, Jestel, A, Brandstetter, H, Neuefeind, T, Blaesse, M, Structural Proteomics in Europe (SPINE) | Deposit date: | 2005-05-23 | Release date: | 2005-09-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Atypical Protein Kinase C-iota Reveals Interaction Mode of Phosphorylation Site in Turn Motif J.Mol.Biol., 352, 2005
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4DMX
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![BU of 4dmx by Molmil](/molmil-images/mine/4dmx) | Cathepsin K inhibitor | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | Deposit date: | 2012-02-08 | Release date: | 2012-07-11 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis. J.Med.Chem., 55, 2012
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4DMY
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![BU of 4dmy by Molmil](/molmil-images/mine/4dmy) | Cathepsin K inhibitor | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ... | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | Deposit date: | 2012-02-08 | Release date: | 2012-07-11 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis. J.Med.Chem., 55, 2012
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8C8J
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![BU of 8c8j by Molmil](/molmil-images/mine/8c8j) | Long Interspersed Nuclear Element 1 (LINE-1) reverse transcriptase ternary complex with hybrid duplex and dTTP | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, ... | Authors: | Nichols, C.E, Walpole, T.B, Baldwin, E. | Deposit date: | 2023-01-20 | Release date: | 2023-12-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures, functions and adaptations of the human LINE-1 ORF2 protein. Nature, 626, 2024
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8SXU
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![BU of 8sxu by Molmil](/molmil-images/mine/8sxu) | |
8SXT
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![BU of 8sxt by Molmil](/molmil-images/mine/8sxt) | Structure of LINE-1 ORF2p with template:primer hybrid | Descriptor: | DNA primer, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ... | Authors: | van Eeuwen, T, Taylor, M.S, Rout, M.P. | Deposit date: | 2023-05-24 | Release date: | 2024-01-10 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structures, functions and adaptations of the human LINE-1 ORF2 protein. Nature, 626, 2024
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6TPE
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![BU of 6tpe by Molmil](/molmil-images/mine/6tpe) | Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity | Descriptor: | 2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Hansen, B.B, Jepsen, T.H, Larsen, M, Sindet, R, Vifian, T, Burhardt, M.N, Larsen, J, Seitzberg, J.G, Carnerup, M.A, Jerre, A, Molck, C, Rai, S, Nasipireddy, V.R, Jestel, A, Lammens, A, Ritzen, A. | Deposit date: | 2019-12-13 | Release date: | 2020-06-10 | Last modified: | 2020-07-22 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity. J.Med.Chem., 63, 2020
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3SOS
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![BU of 3sos by Molmil](/molmil-images/mine/3sos) | Benzothiazinone inhibitor in complex with FXIa | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CITRIC ACID, Coagulation factor XI, ... | Authors: | Fradera, X, Kazemier, B, Oubrie, A. | Deposit date: | 2011-06-30 | Release date: | 2012-04-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors. Acta Crystallogr.,Sect.F, 68, 2012
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3SOR
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![BU of 3sor by Molmil](/molmil-images/mine/3sor) | Factor XIa in complex with a clorophenyl-tetrazole inhibitor | Descriptor: | CITRIC ACID, Coagulation factor XI, {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid | Authors: | Kazemier, B, Oubrie, A. | Deposit date: | 2011-06-30 | Release date: | 2012-04-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors. Acta Crystallogr.,Sect.F, 68, 2012
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4GV1
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![BU of 4gv1 by Molmil](/molmil-images/mine/4gv1) | PKB alpha in complex with AZD5363 | Descriptor: | 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide, GLYCEROL, RAC-alpha serine/threonine-protein kinase | Authors: | Addie, M, Ballard, P, Bird, G, Buttar, D, Currie, G, Davies, B, Debreczeni, J, Dry, H, Dudley, P, Greenwood, R, Hatter, G, Jestel, A, Johnson, P.D, Kettle, J.G, Lane, C, Lamont, G, Leach, A, Luke, R.W.A, Ogilvie, D, Page, K, Pass, M, Steinbacher, S, Steuber, H, Pearson, S, Ruston, L. | Deposit date: | 2012-08-30 | Release date: | 2013-02-27 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases. J.Med.Chem., 56, 2013
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6HZV
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![BU of 6hzv by Molmil](/molmil-images/mine/6hzv) | HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND | Descriptor: | 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile, Tyrosine-protein kinase JAK3 | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | Deposit date: | 2018-10-24 | Release date: | 2019-10-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
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6HZU
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![BU of 6hzu by Molmil](/molmil-images/mine/6hzu) | HUMAN JAK1 IN COMPLEX WITH LASW1393 | Descriptor: | 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1 | Authors: | Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M. | Deposit date: | 2018-10-24 | Release date: | 2019-10-23 | Last modified: | 2019-11-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases. J.Med.Chem., 62, 2019
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3WZD
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![BU of 3wzd by Molmil](/molmil-images/mine/3wzd) | KDR in complex with ligand lenvatinib | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide, ... | Authors: | Okamoto, K, Ikemori_Kawada, M, Inoue, A, Matsui, J. | Deposit date: | 2014-09-24 | Release date: | 2015-05-27 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Distinct binding mode of multikinase inhibitor lenvatinib revealed by biochemical characterization. ACS MED.CHEM.LETT., 6, 2015
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5M6U
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![BU of 5m6u by Molmil](/molmil-images/mine/5m6u) | HUMAN PI3KDELTA IN COMPLEX WITH LASW1579 | Descriptor: | 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A. | Deposit date: | 2016-10-26 | Release date: | 2017-02-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases. ACS Med Chem Lett, 8, 2017
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3WZE
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![BU of 3wze by Molmil](/molmil-images/mine/3wze) | KDR in complex with ligand sorafenib | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, ACETATE ION, ... | Authors: | Okamoto, K, Ikemori_Kawada, M, Inoue, A, Matsui, J. | Deposit date: | 2014-09-24 | Release date: | 2015-05-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Distinct binding mode of multikinase inhibitor lenvatinib revealed by biochemical characterization. ACS MED.CHEM.LETT., 6, 2015
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4L52
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![BU of 4l52 by Molmil](/molmil-images/mine/4l52) | Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1 | Descriptor: | 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera | Authors: | Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M. | Deposit date: | 2013-06-10 | Release date: | 2013-07-03 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1. Bioorg.Med.Chem.Lett., 23, 2013
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4L53
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![BU of 4l53 by Molmil](/molmil-images/mine/4l53) | Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1 | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, ... | Authors: | Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M. | Deposit date: | 2013-06-10 | Release date: | 2013-07-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics. Bioorg.Med.Chem.Lett., 23, 2013
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4CRL
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![BU of 4crl by Molmil](/molmil-images/mine/4crl) | |
3ZEP
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![BU of 3zep by Molmil](/molmil-images/mine/3zep) | Crystal Structure of JAK3 Kinase Domain in Complex with a Pyrrolopyrazine-2-phenyl Ether Inhibitor | Descriptor: | 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK3 | Authors: | Kuglstatter, A, Jestel, A, Nagel, S, Boettcher, J, Blaesse, M. | Deposit date: | 2012-12-06 | Release date: | 2013-12-11 | Last modified: | 2016-09-14 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of a Series of Novel 5H-Pyrrolo[2,3-B]Pyrazine-2-Phenyl Ethers, as Potent Jak3 Kinase Inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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3LXG
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![BU of 3lxg by Molmil](/molmil-images/mine/3lxg) | Crystal structure of rat phosphodiesterase 10A in complex with ligand WEB-3 | Descriptor: | 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine, MAGNESIUM ION, ZINC ION, ... | Authors: | Mosbacher, T, Jestel, A, Steinbacher, S. | Deposit date: | 2010-02-25 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors. J.Med.Chem., 53, 2010
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6G6W
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![BU of 6g6w by Molmil](/molmil-images/mine/6g6w) | HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976 | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide | Authors: | Segarra, V, Hernandez, B, Jestel, A, Mortel, M, Nagel, S. | Deposit date: | 2018-04-03 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Discovery of a Novel Inhaled PI3K delta Inhibitor for the Treatment of Respiratory Diseases. J. Med. Chem., 61, 2018
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3AOX
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![BU of 3aox by Molmil](/molmil-images/mine/3aox) | X-ray crystal structure of human anaplastic lymphoma kinase in complex with CH5424802 | Descriptor: | 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, ALK tyrosine kinase receptor | Authors: | Nagel, S, Moertl, M, Jestel, A, Fukami, T.A. | Deposit date: | 2010-10-08 | Release date: | 2011-05-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | CH5424802, a selective ALK inhibitor capable of blocking the resistant gatekeeper mutant Cancer Cell, 19, 2011
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3ZC6
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![BU of 3zc6 by Molmil](/molmil-images/mine/3zc6) | Crystal structure of JAK3 kinase domain in complex with an indazole substituted pyrrolopyrazine inhibitor | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, ... | Authors: | Kuglstatter, A, Jestel, A, Nagel, S, Boettcher, J, Blaesse, M. | Deposit date: | 2012-11-16 | Release date: | 2013-09-25 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Strategic Use of Conformational Bias and Structure Based Design to Identify Potent Jak3 Inhibitors with Improved Selectivity Against the Jak Family and the Kinome. Bioorg.Med.Chem.Lett., 23, 2013
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4DFL
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![BU of 4dfl by Molmil](/molmil-images/mine/4dfl) | Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, SULFATE ION, ... | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | Deposit date: | 2012-01-24 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Pyrazine-based Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4DFN
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![BU of 4dfn by Molmil](/molmil-images/mine/4dfn) | Crystal structure of spleen tyrosine kinase complexed with an adamantylpyrazine inhibitor | Descriptor: | 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide, Tyrosine-protein kinase SYK | Authors: | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | Deposit date: | 2012-01-24 | Release date: | 2012-04-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Pyrazine-based Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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