5NKB
 
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 4a | | 分子名称: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5NKH
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3e | | 分子名称: | 2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide, Ephrin type-A receptor 2 | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5NXC
 | | LIM Domain Kinase 1 (LIMK1) In Complex With PF-00477736 | | 分子名称: | (2~{R})-2-azanyl-2-cyclohexyl-~{N}-[2-(1-methylpyrazol-4-yl)-9-oxidanylidene-3,10,11-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13),11-pentaen-6-yl]ethanamide, LIM domain kinase 1 | | 著者 | Mathea, S, Salah, E, Pike, A.C.W, Bushell, S, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S. | | 登録日 | 2017-05-10 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | LIM Domain Kinase (LIMK1) In Complex With PF-00477736
To Be Published
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5NWZ
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5NXD
 | | LIM Domain Kinase 2 (LIMK2) In Complex With TH-300 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide, LIM domain kinase 2 | | 著者 | Mathea, S, Salah, E, Hanke, T, Newman, J.A, Oerum, S, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S. | | 登録日 | 2017-05-10 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | LIM Domain Kinase 2 (LIMK2)In Complex With TH-300
To Be Published
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5O4A
 | | Human FGF in complex with a covalent inhibitor | | 分子名称: | Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ... | | 著者 | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | 登録日 | 2017-05-26 | | 公開日 | 2018-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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5NG2
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5NK8
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2f | | 分子名称: | Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.761 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5NKG
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3d | | 分子名称: | Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5QIN
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5O49
 | | Human FGF in complex with a covalent inhibitor | | 分子名称: | Fibroblast growth factor receptor 1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | | 著者 | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | 登録日 | 2017-05-26 | | 公開日 | 2018-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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5NUD
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5NG0
 | | Structure of RIP2K(L294F) with bound AMPPCP | | 分子名称: | COBALT (II) ION, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | 著者 | Pellegrini, E, Cusack, S. | | 登録日 | 2017-03-16 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
PLoS ONE, 12, 2017
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5NG3
 | | Structure of inactive kinase RIP2K(K47R) | | 分子名称: | Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION | | 著者 | Pellegrini, E, Cusack, S. | | 登録日 | 2017-03-16 | | 公開日 | 2017-06-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
PLoS ONE, 12, 2017
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5NK3
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 1l | | 分子名称: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.586 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5NKC
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2h | | 分子名称: | (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, Ephrin type-A receptor 2 | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.448 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5NK7
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2a | | 分子名称: | Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.889 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5NKF
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3b | | 分子名称: | Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)-5-(trifluoromethyl)phenyl]amino]-1,3-thiazole-5-carboxamide | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.099 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5P9G
 | | Structure of BTK with RN486 | | 分子名称: | 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A.S. | | 登録日 | 2016-09-20 | | 公開日 | 2017-05-24 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
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5P9M
 | | BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059 | | 分子名称: | 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A.S. | | 登録日 | 2016-09-20 | | 公開日 | 2017-05-24 | | 最終更新日 | 2021-11-17 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
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6X3N
 | | Co-structure of BTK kinase domain with L-005085737 inhibitor | | 分子名称: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | 著者 | Fischmann, T.O. | | 登録日 | 2020-05-21 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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6X3O
 | | Co-structure of BTK kinase domain with L-005191930 inhibitor | | 分子名称: | 4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide, 4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide, Tyrosine-protein kinase BTK | | 著者 | Fischmann, T.O. | | 登録日 | 2020-05-21 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Bioorg.Med.Chem.Lett., 30, 2020
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7YAZ
 | | Crystal structure of ZAK in complex with compound YH-186 | | 分子名称: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide | | 著者 | Kong, L.L, Yun, C.H. | | 登録日 | 2022-06-28 | | 公開日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | | 主引用文献 | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
J.Med.Chem., 66, 2023
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6WXJ
 | | CSF1R signaling is a regulator of pathogenesis in progressive MS | | 分子名称: | 4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine, Macrophage colony-stimulating factor 1 receptor | | 著者 | Liu, J. | | 登録日 | 2020-05-10 | | 公開日 | 2021-02-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | CSF1R signaling is a regulator of pathogenesis in progressive MS.
Cell Death Dis, 11, 2020
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7YAW
 | | Crystal structure of ZAK in complex with compound YH-180 | | 分子名称: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide | | 著者 | Kong, L.L, Yun, C.H. | | 登録日 | 2022-06-28 | | 公開日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
J.Med.Chem., 66, 2023
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