7O7K
 
 | | Crystal structure of the human DYRK1A kinase domain bound to abemaciclib | | 分子名称: | 1,2-ETHANEDIOL, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Kaltheuner, I.H, Anand, K, Geyer, M. | | 登録日 | 2021-04-13 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation.
Nat Commun, 12, 2021
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7O7I
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7CP3
 | | Crystal Structure of PAK4 in complex with inhibitor 47 | | 分子名称: | Serine/threonine-protein kinase PAK 4, [(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone | | 著者 | Zhao, F, Li, H. | | 登録日 | 2020-08-05 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of 6-ethynyl-1H-indole-3-carboxamide Derivatives as Highly Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors
to be published
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7CP4
 | | Crystal Structure of PAK4 in complex with inhibitor 55 | | 分子名称: | Serine/threonine-protein kinase PAK 4, [1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone | | 著者 | Zhao, F, Li, H. | | 登録日 | 2020-08-06 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of 6-ethynyl-1H-indole-3-carboxamide Derivatives as Highly Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors
to be published
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7CTX
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7CTV
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7O9Y
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7OA0
 | | Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1H-indol-3-yl)pyrimidin-4-amine | | 分子名称: | 5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine, Dual specificity protein kinase CLK1 | | 著者 | Livnah, O, Domovich, Y, Bracher, F, Aiger, C. | | 登録日 | 2021-04-18 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Development of novel CLK1 inhibitors as potential drugs for treatment of Chikungunya virus infections
To Be Published
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7NZY
 | | Crystal structure of human Casein Kinase I delta in complex with CGS-15943 | | 分子名称: | 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine, Casein kinase I isoform delta, MALONATE ION, ... | | 著者 | Pichlo, C, Baumann, U. | | 登録日 | 2021-03-24 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Phenotypic Discovery of Triazolo[1,5- c ]quinazolines as a First-In-Class Bone Morphogenetic Protein Amplifier Chemotype.
J.Med.Chem., 65, 2022
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7ORF
 | | Crystal structure of JNK3 in complex with FMU-001-367 (compound 1) | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 10, ... | | 著者 | Chaikuad, A, Koch, P, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-06-05 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7OPG
 | | Crystal structure of CLK1 in complex with compound 2 (CC513) | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol, Dual specificity protein kinase CLK1, ... | | 著者 | Chaikuad, A, Routier, S, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-31 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Crystal structure of CLK1 in complex with compound 2 (CC513)
To Be Published
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7ORE
 | | Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4) | | 分子名称: | 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide, Mitogen-activated protein kinase 10 | | 著者 | Chaikuad, A, Reynders, M, Trauner, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-06-05 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7DD1
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7OOX
 | | Crystal structure of PIM1 in complex with ARC-3126 | | 分子名称: | 1,2-ETHANEDIOL, Inhibitor ARC-3126, PHOSPHATE ION, ... | | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
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7OOV
 | | Crystal structure of PIM1 in complex with ARC-1411 | | 分子名称: | 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ... | | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
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7OOW
 | | Crystal structure of PIM1 in complex with ARC-1415 | | 分子名称: | 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ... | | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-28 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
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7OVM
 | | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide | | 著者 | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVN
 | | Protein kinase MKK7 in complex with tolyl-substituted indazole | | 分子名称: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVL
 | | Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole | | 分子名称: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVJ
 | | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVI
 | | Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine | | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVK
 | | Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine | | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7, GLYCEROL | | 著者 | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7P6N
 | | ROCK2 IN COMPLEX WITH COMPOUND 12 | | 分子名称: | Rho-associated protein kinase 2, ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide | | 著者 | Maillard, M.C. | | 登録日 | 2021-07-16 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Identification of a Potent, Selective, and Brain-Penetrant Rho Kinase Inhibitor and its Activity in a Mouse Model of Huntington's Disease.
J.Med.Chem., 65, 2022
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7DH9
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 7 | | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 2, [2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol | | 著者 | Wei, T, Xiao, J. | | 登録日 | 2020-11-13 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.194 Å) | | 主引用文献 | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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7DHV
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 8 | | 分子名称: | 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | 著者 | Wei, T, Xiao, J. | | 登録日 | 2020-11-17 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.679 Å) | | 主引用文献 | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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