7QHG
 
 | | LIM domain kinase 2 (LIMK2) in complex with TH-470 | | 分子名称: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2 | | 著者 | Mathea, S, Salah, E, Hanke, T, Knapp, S. | | 登録日 | 2021-12-12 | | 公開日 | 2021-12-22 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
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7Q7K
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7Q7L
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7Q7I
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7Q7W
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7QG5
 | | IRAK4 in complex with inhibitor | | 分子名称: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG2
 | | IRAK4 in complex with inhibitor | | 分子名称: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3.031 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG1
 | | IRAK4 in complex with inhibitor | | 分子名称: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG3
 | | IRAK4 in complex with inhibitor | | 分子名称: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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5KMO
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5KZ0
 | | Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide | | 分子名称: | 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide, ALK tyrosine kinase receptor | | 著者 | McTigue, M, Deng, Y.L, Liu, W, Brooun, A. | | 登録日 | 2016-07-22 | | 公開日 | 2016-08-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations.
J. Med. Chem., 57, 2014
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5L3A
 | | Fragment-based discovery of 6-arylindazole JAK inhibitors | | 分子名称: | Tyrosine-protein kinase JAK2, ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide | | 著者 | Soerensen, M.D, Dack, K.N, Greve, D.R, Ritzen, A. | | 登録日 | 2016-04-06 | | 公開日 | 2016-04-27 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5KMI
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5KUP
 | | Bruton's tyrosine kinase (BTK) with pyridazinone compound 9 | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one, GLYCEROL, ... | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2016-07-13 | | 公開日 | 2016-09-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.389 Å) | | 主引用文献 | Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations.
Acs Chem.Biol., 11, 2016
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5KMM
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5L6P
 | | EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 6) | | 分子名称: | 1,4-DIETHYLENE DIOXIDE, Ephrin type-B receptor 3, ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide | | 著者 | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | | 登録日 | 2016-05-30 | | 公開日 | 2016-08-10 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
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5KNJ
 | | Pseudokinase Domain of MLKL bound to Compound 1. | | 分子名称: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | | 著者 | Marcotte, D.J. | | 登録日 | 2016-06-28 | | 公開日 | 2016-11-16 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | | 主引用文献 | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
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5KMJ
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5KX7
 | | Irak4-inhibitor co-structure | | 分子名称: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide | | 著者 | Fischmann, T.O. | | 登録日 | 2016-07-20 | | 公開日 | 2016-08-17 | | 最終更新日 | 2016-08-24 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5KVT
 | | THE STRUCTURE OF TRKA KINASE DOMAIN BOUND TO THE INHIBITOR ENTRECTINIB | | 分子名称: | Entrectinib, GLYCEROL, High affinity nerve growth factor receptor | | 著者 | Jin, L, Yan, S, Wei, G, Li, G, Harris, J, Vernier, J.-M. | | 登録日 | 2016-07-15 | | 公開日 | 2017-12-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Antitumor Activity and Safety of the Pan-TRK, ROS1, and ALK inhibitor Entrectinib (RXDX-101): Combined Results from Two Phase I Trials
To Be Published
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5L6O
 | | EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 3) | | 分子名称: | 1,4-DIETHYLENE DIOXIDE, 1-(4-phenylazanylquinazolin-7-yl)ethanone, Ephrin type-B receptor 3 | | 著者 | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | | 登録日 | 2016-05-30 | | 公開日 | 2016-08-10 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
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5LMB
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5MJB
 | | Kinase domain of human EphB1, G703C mutant, covalently bound to a quinazoline-based inhibitor | | 分子名称: | 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide, Ephrin type-B receptor 1, SULFATE ION | | 著者 | Kung, A, Schimpl, M, Chen, Y.-C, Overman, R.C, Zhang, C. | | 登録日 | 2016-11-30 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
ACS Chem. Biol., 12, 2017
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5MJA
 | | Kinase domain of human EphB1 bound to a quinazoline-based inhibitor | | 分子名称: | 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide, Ephrin type-B receptor 1, SULFATE ION | | 著者 | Kung, A, Schimpl, M, Chen, Y.-C, Overman, R.C, Zhang, C. | | 登録日 | 2016-11-30 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | A Chemical-Genetic Approach to Generate Selective Covalent Inhibitors of Protein Kinases.
ACS Chem. Biol., 12, 2017
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5LWN
 | | Crystal structure of JAK3 in complex with Compound 5 (FM409) | | 分子名称: | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide, (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, ... | | 著者 | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-09-18 | | 公開日 | 2016-10-26 | | 最終更新日 | 2016-11-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Cell Chem Biol, 23, 2016
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