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BU of 5j7b by Molmil

The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, GSK583 complex
分子名称:	6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine, Receptor-interacting serine/threonine-protein kinase 2
著者	Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S.
登録日	2016-04-06
公開日	2016-05-18
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.53 Å)
主引用文献	The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase. J.Med.Chem., 59, 2016

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BU of 5j79 by Molmil

The identification and pharmacological characterization of 6-(tert-butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a highly potent and selective inhibitor of RIP2 Kinase, Compound 3 complex
分子名称:	4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol, Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION
著者	Convery, M.A, Casillas, L.N, Haile, P.A, Votta, B.J, Lakdawala, A.S.
登録日	2016-04-06
公開日	2016-05-18
最終更新日	2023-09-27
実験手法	X-RAY DIFFRACTION (2.69 Å)
主引用文献	The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase. J.Med.Chem., 59, 2016

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BU of 6hmx by Molmil

RIP2 Kinase Catalytic Domain complex with N(4,5dimethyl1Hpyrazol3yl)7methoxy6(2methylpropane2sulfonyl)quinolin4amine
分子名称:	6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine, Receptor-interacting serine/threonine-protein kinase 2
著者	Convery, M.A, Haile, P.A.
登録日	2018-09-13
公開日	2018-11-07
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (2.53 Å)
主引用文献	Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel. ACS Med Chem Lett, 9, 2018

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BU of 2fb8 by Molmil

Structure of the B-Raf kinase domain bound to SB-590885
分子名称:	(1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME, B-Raf proto-oncogene serine/threonine-protein kinase
著者	Lougheed, J.C, Lee, J, Chau, D.C, Stout, T.J.
登録日	2005-12-08
公開日	2006-12-12
最終更新日	2024-02-14
実験手法	X-RAY DIFFRACTION (2.9 Å)
主引用文献	Demonstration of a genetic therapeutic index for tumors expressing oncogenic BRAF by the kinase inhibitor SB-590885. Cancer Res., 66, 2006

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BU of 6ul8 by Molmil

RIP2 kinase catalytic domain complex with (5S,6S,8R)-2-(benzo[d]thiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
分子名称:	(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
著者	Shewchuk, L.M, Convery, M.A.
登録日	2019-10-07
公開日	2019-12-04
最終更新日	2023-10-11
実験手法	X-RAY DIFFRACTION (2.68 Å)
主引用文献	Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors. Acs Med.Chem.Lett., 10, 2019

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BU of 7n2a by Molmil

human PXR LBD bound to compound 2
分子名称:	5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
著者	Williams, S.P, Wisely, G.B, Ramanjulu, J.M.
登録日	2021-05-28
公開日	2021-08-25
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.26 Å)
主引用文献	Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021

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BU of 5hx6 by Molmil

Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one
分子名称:	5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1
著者	Campobasso, N, Ward, P.
登録日	2016-01-29
公開日	2016-03-02
最終更新日	2024-03-06
実験手法	X-RAY DIFFRACTION (2.23 Å)
主引用文献	DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors. J.Med.Chem., 59, 2016

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BU of 6sze by Molmil

RIP2 Kinase Catalytic Domain complex with 5-Amino-1-Phenylpyrazole-4-Carboxamide.
分子名称:	5-Amino-1-Phenylpyrazole-4-Carboxamide, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
著者	Convery, M.A, Charnley, A.K, Shewchuk, L.
登録日	2019-10-02
公開日	2019-10-23
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (2.94 Å)
主引用文献	Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors. Acs Med.Chem.Lett., 10, 2019

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BU of 6szj by Molmil

RIP2 Kinase Catalytic Domain complex with 5amino1tertbutyl3(3methoxyphenyl)1H pyrazole4carboxamide.
分子名称:	5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide, CALCIUM ION, Receptor-interacting serine/threonine-protein kinase 2
著者	Convery, M.A, Charnley, A.K, Shewchuk, L.
登録日	2019-10-02
公開日	2019-12-04
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (2.53 Å)
主引用文献	Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors. Acs Med.Chem.Lett., 10, 2019

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BU of 7riv by Molmil

human PXR LBD bound to GSK001
分子名称:	Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
著者	Williams, S.P, Wisely, G.B, Ward, P.
登録日	2021-07-20
公開日	2021-08-25
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021

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BU of 7riu by Molmil

human PXR LBD bound to GSK002
分子名称:	Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
著者	Williams, S.P, Wisely, G.B, Ward, P.
登録日	2021-07-20
公開日	2021-08-25
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.05 Å)
主引用文献	Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021

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BU of 7rio by Molmil

human PXR LBD bound to GSK003
分子名称:	Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
著者	Williams, S.P, Wisely, G.B, Ward, P.
登録日	2021-07-20
公開日	2021-08-25
最終更新日	2023-10-18
実験手法	X-RAY DIFFRACTION (2.48 Å)
主引用文献	Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021

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BU of 6qmd by Molmil

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
分子名称:	(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1
著者	Davies, T.G.
登録日	2019-02-07
公開日	2019-04-24
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (1.94 Å)
主引用文献	Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction. J.Med.Chem., 62, 2019

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BU of 6qme by Molmil

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
分子名称:	(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION
著者	Davies, T.G.
登録日	2019-02-07
公開日	2019-04-24
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (1.81 Å)
主引用文献	Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction. J.Med.Chem., 62, 2019

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BU of 6qmk by Molmil

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
分子名称:	(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1
著者	Davies, T.G.
登録日	2019-02-07
公開日	2019-04-24
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (1.72 Å)
主引用文献	Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction. J.Med.Chem., 62, 2019

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BU of 6qmj by Molmil

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
分子名称:	(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ...
著者	Davies, T.G.
登録日	2019-02-07
公開日	2019-04-24
最終更新日	2019-05-22
実験手法	X-RAY DIFFRACTION (1.86 Å)
主引用文献	Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction. J.Med.Chem., 62, 2019

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BU of 6qmc by Molmil

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction
分子名称:	(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid, Kelch-like ECH-associated protein 1
著者	Davies, T.G.
登録日	2019-02-07
公開日	2019-04-24
最終更新日	2024-05-15
実験手法	X-RAY DIFFRACTION (1.77 Å)
主引用文献	Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction. J.Med.Chem., 62, 2019

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