7BDE
 
 | | HUMAN BCL6 BTB-DOMAIN IN COMPLEX WITH GSK137 | | Descriptor: | 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2020-12-21 | | Release date: | 2021-07-28 | | Last modified: | 2021-08-18 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | GSK137, a potent small-molecule BCL6 inhibitor with in vivo activity, suppresses antibody responses in mice.
J.Biol.Chem., 297, 2021
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8Q6F
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8Q6G
 | | HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8) | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ... | | Authors: | Somers, D.O. | | Deposit date: | 2023-08-11 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.541 Å) | | Cite: | Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
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8Q6H
 | | HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11) | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ... | | Authors: | Somers, D.O. | | Deposit date: | 2023-08-11 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
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4KIO
 | | Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor | | Descriptor: | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one, 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2013-05-02 | | Release date: | 2013-08-21 | | Last modified: | 2014-02-12 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of novel irreversible inhibitors of interleukin (IL)-2-inducible tyrosine kinase (Itk) by targeting cysteine 442 in the ATP pocket.
J.Biol.Chem., 288, 2013
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6GUS
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6GUT
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3MPT
 | | Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide | | Authors: | Somers, D.O. | | Deposit date: | 2010-04-27 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38alpha MAP kinase.
Bioorg.Med.Chem.Lett., 20, 2010
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4L7S
 | | Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor | | Descriptor: | SULFATE ION, Tyrosine-protein kinase ITK/TSK, trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol | | Authors: | Somers, D.O. | | Deposit date: | 2013-06-14 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Identification of a Novel and Selective Series of Itk Inhibitors via a Template-Hopping Strategy.
ACS Med Chem Lett, 4, 2013
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3SRV
 | | Crystal structure of spleen tyrosine kinase (SYK) in complex with a diaminopyrimidine carboxamide inhibitor | | Descriptor: | 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide, GLYCEROL, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2011-07-07 | | Release date: | 2011-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
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6ZTC
 | | CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | | Descriptor: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one, GLUTATHIONE, GLYCEROL, ... | | Authors: | Somers, D.O. | | Deposit date: | 2020-07-17 | | Release date: | 2021-07-28 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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2ZB0
 | | Crystal structure of P38 in complex with biphenyl amide inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide | | Authors: | Somers, D.O. | | Deposit date: | 2007-10-13 | | Release date: | 2008-01-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Biphenyl amide p38 kinase inhibitors 1: Discovery and binding mode
Bioorg.Med.Chem.Lett., 18, 2008
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3O57
 | | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | | Descriptor: | 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine, ARSENIC, GLYCEROL, ... | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2010-07-28 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
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3O56
 | | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | | Descriptor: | 1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine, ARSENIC, GLYCEROL, ... | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2010-07-28 | | Release date: | 2011-08-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
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4YJV
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6HM7
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6HM6
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5LP1
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2O2U
 | | Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | | Descriptor: | Mitogen-activated protein kinase 10, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | | Authors: | Somers, D, Rowland, P. | | Deposit date: | 2006-11-30 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Bioorg.Med.Chem.Lett., 17, 2007
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4YJP
 | | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000223 | | Descriptor: | 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol, DIMETHYL SULFOXIDE, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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4YJT
 | | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233 | | Descriptor: | GLYCEROL, N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M, Stuckey, J. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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4YJO
 | | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000222 | | Descriptor: | 5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, GLYCEROL, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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4YJU
 | | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249 | | Descriptor: | N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O, Neu, M, Stuckey, J. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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3GWT
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4YJS
 | | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226 | | Descriptor: | 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol, Tyrosine-protein kinase SYK | | Authors: | Somers, D.O. | | Deposit date: | 2015-03-03 | | Release date: | 2015-09-30 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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