3MW1
| p38 kinase Crystal structure in complex with small molecule inhibitor | Descriptor: | 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperidin-4-yl-1,7-naphthyridine 7-oxide, Mitogen-activated protein kinase 14 | Authors: | Segarra, V, Caturla, F, Lumeras, W, Roca, R, Fisher, M, Lamers, M. | Deposit date: | 2010-05-05 | Release date: | 2011-04-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 1,7-Naphthyridine 1-Oxides as Novel Potent and Selective Inhibitors of p38 Mitogen Activated Protein Kinase J.Med.Chem., 54, 2011
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5K32
| PDE4D crystal structure in complex with small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one, MAGNESIUM ION, ... | Authors: | Segarra, V, Hernandez, B, Roberts, R, Gracia, J, Soler, M, Bonin, I, Aymami, J. | Deposit date: | 2016-05-19 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | 4-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships. J. Med. Chem., 61, 2018
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5K1I
| PDE4 crystal structure in complex with small molecule inhibitor | Descriptor: | 4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid, MAGNESIUM ION, ZINC ION, ... | Authors: | Segarra, V, Hernandez, B, Ferrer-Miralles, N, Korndoerfer, I, Aymami, J. | Deposit date: | 2016-05-18 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure-Activity Relationships. J. Med. Chem., 59, 2016
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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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3HRB
| p38 kinase Crystal structure in complex with small molecule inhibitor | Descriptor: | Mitogen-activated protein kinase 14, [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone | Authors: | Segarra, V, Lumeras, W, Vidal, B, Leonard, P, Fisher, M, Lamers, M. | Deposit date: | 2009-06-09 | Release date: | 2009-09-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design, synthesis, and structure-activity relationships of aminopyridine N-oxides, a novel scaffold for the potent and selective inhibition of p38 mitogen activated protein kinase J.Med.Chem., 52, 2009
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3RIN
| p38 kinase crystal structure in complex with small molecule inhibitor | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyclopentane-1,3'-indol]-6'-yl)benzamide | Authors: | Segarra, V, Eastwood, P, Roca, R, Fisher, M, Lamers, M. | Deposit date: | 2011-04-14 | Release date: | 2012-02-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Indolin-2-one p38(alpha) inhibitors I: design, profiling and crystallographic binding mode. Bioorg.Med.Chem.Lett., 21, 2011
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3S3I
| p38 kinase crystal structure in complex with small molecule inhibitor | Descriptor: | 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide, Mitogen-activated protein kinase 14 | Authors: | Segarra, V, Aiguade, J, Roca, R, Fisher, M, Lamers, M. | Deposit date: | 2011-05-18 | Release date: | 2012-04-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel triazolopyridylbenzamides as potent and selective p38 alpha inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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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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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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3U2O
| Dihydroorotate Dehydrogenase (DHODH) crystal structure in complex with small molecule inhibitor | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Lozoya, E, Segarra, V, Erra, M, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M. | Deposit date: | 2011-10-04 | Release date: | 2011-11-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Biaryl analogues of teriflunomide as potent DHODH inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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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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4F4P
| SYK in COMPLEX WITH LIGAND LASW836 | Descriptor: | N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluoromethyl)pyridin-2-amine, SULFATE ION, 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: | 2012-05-11 | Release date: | 2012-12-12 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Highly potent aminopyridines as Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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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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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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