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4HCT
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BU of 4hct by Molmil
Crystal structure of ITK in complex with compound 52
分子名称: 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
著者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.
登録日2012-10-01
公開日2012-11-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
6DBK
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BU of 6dbk by Molmil
Tyk2 with compound 8
分子名称: 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
著者Vajdos, F.F.
登録日2018-05-03
公開日2018-08-29
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
6DBM
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BU of 6dbm by Molmil
Tyk2 with compound 23
分子名称: 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
著者Vajdos, F.F.
登録日2018-05-03
公開日2018-08-29
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (2.368 Å)
主引用文献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
6DBN
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BU of 6dbn by Molmil
Jak1 with compound 23
分子名称: 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
著者Vajdos, F.F.
登録日2018-05-03
公開日2018-08-29
最終更新日2018-11-07
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献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
4HCU
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BU of 4hcu by Molmil
Crystal structure of ITK in complext with compound 40
分子名称: 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
著者Han, S, Caspers, N.
登録日2012-10-01
公開日2012-11-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCV
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BU of 4hcv by Molmil
Crystal structure of ITK in complex with compound 53
分子名称: 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
著者Han, S, Caspers, N.
登録日2012-10-01
公開日2012-11-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
6VNS
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BU of 6vns by Molmil
Crystal structure of TYK2 kinase with compound 13
分子名称: (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
著者Vajdos, F.F.
登録日2020-01-29
公開日2020-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献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
6VNY
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BU of 6vny by Molmil
Crystal structure of TYK2 kinase with compound 10
分子名称: 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
著者Vajdos, F.F.
登録日2020-01-29
公開日2020-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献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
6VNX
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BU of 6vnx by Molmil
Crystal structure of TYK2 kinase with compound 19
分子名称: (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
著者Vajdos, F.F.
登録日2020-01-29
公開日2020-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献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
6W8L
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BU of 6w8l by Molmil
Crystal structure of JAK1 kinase with compound 10
分子名称: 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
著者Vajdos, F.F.
登録日2020-03-20
公開日2020-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献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
6VNV
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BU of 6vnv by Molmil
Crystal structure of TYK2 kinase with compound 14
分子名称: (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
著者Vajdos, F.F.
登録日2020-01-29
公開日2020-04-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献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
4M13
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BU of 4m13 by Molmil
Crystal structure of ITK in complex with compound 8 [4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide]
分子名称: 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.L.
登録日2013-08-02
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M12
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BU of 4m12 by Molmil
Crystal structure of ITK in complex with compound 7 [4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide]
分子名称: 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.L.
登録日2013-08-02
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Z
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BU of 4m0z by Molmil
Crystal structure of ITK in complex with compound 5 {4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide}
分子名称: 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.L.
登録日2013-08-02
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M14
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BU of 4m14 by Molmil
Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide]
分子名称: 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.L.
登録日2013-08-02
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M15
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BU of 4m15 by Molmil
Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] and ADP
分子名称: 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.L.
登録日2013-08-02
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014
4M0Y
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BU of 4m0y by Molmil
Crystal structure of ITK in complex with compound 1 [4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide]
分子名称: 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者Han, S, Caspers, N.L.
登録日2013-08-02
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Biochem.J., 460, 2014

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