4HCT
| Crystal structure of ITK in complex with compound 52 | Descriptor: | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Zapf, C.W, Gerstenberger, B.S, Xing, L, Limburg, D.C, Anderson, D.R, Caspers, N, Han, S, Aulabaugh, A, Kurumbail, R, Shakya, S, Li, X, Spaulding, V, Czerwinski, R.M, Seth, N, Medley, Q.G. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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6VNX
| Crystal structure of TYK2 kinase with compound 19 | Descriptor: | (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6W8L
| Crystal structure of JAK1 kinase with compound 10 | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK1 | Authors: | Vajdos, F.F. | Deposit date: | 2020-03-20 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6VNV
| Crystal structure of TYK2 kinase with compound 14 | Descriptor: | (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6DBK
| Tyk2 with compound 8 | Descriptor: | 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2018-05-03 | Release date: | 2018-08-29 | Last modified: | 2018-11-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
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6DBN
| Jak1 with compound 23 | Descriptor: | Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | Authors: | Vajdos, F.F. | Deposit date: | 2018-05-03 | Release date: | 2018-08-29 | Last modified: | 2018-11-07 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
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6DBM
| Tyk2 with compound 23 | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone | Authors: | Vajdos, F.F. | Deposit date: | 2018-05-03 | Release date: | 2018-08-29 | Last modified: | 2018-11-07 | Method: | X-RAY DIFFRACTION (2.368 Å) | Cite: | Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841). J. Med. Chem., 61, 2018
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6VNS
| Crystal structure of TYK2 kinase with compound 13 | Descriptor: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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6VNY
| Crystal structure of TYK2 kinase with compound 10 | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Vajdos, F.F. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1. Bioorg.Med.Chem., 28, 2020
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4M13
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4M12
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4M0Z
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4M14
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4M15
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4M0Y
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4HCU
| Crystal structure of ITK in complext with compound 40 | Descriptor: | 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Han, S, Caspers, N. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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4HCV
| Crystal structure of ITK in complex with compound 53 | Descriptor: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Han, S, Caspers, N. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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