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5K1I
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BU of 5k1i by Molmil
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
5K32
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BU of 5k32 by Molmil
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
3MW1
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BU of 3mw1 by Molmil
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
3HRB
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BU of 3hrb by Molmil
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
5M6U
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BU of 5m6u by Molmil
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
3S3I
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BU of 3s3i by Molmil
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
3RIN
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BU of 3rin by Molmil
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
6G6W
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BU of 6g6w by Molmil
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
4F4P
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BU of 4f4p by Molmil
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
3U2O
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BU of 3u2o by Molmil
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
4DFN
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BU of 4dfn by Molmil
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
4DFL
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BU of 4dfl by Molmil
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
6HZV
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BU of 6hzv by Molmil
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
6HZU
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BU of 6hzu by Molmil
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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PDB entries from 2024-03-27

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