6HVF
 
 | | Kinase domain of cSrc in complex with compound 29B | | 分子名称: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide | | 著者 | Keul, M, Mueller, M.P, Rauh, D. | | 登録日 | 2018-10-10 | | 公開日 | 2019-10-23 | | 最終更新日 | 2020-01-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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6HWT
 | | Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31) | | 分子名称: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | 著者 | Mueller, M.P, Rauh, D. | | 登録日 | 2018-10-15 | | 公開日 | 2019-04-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6IB2
 | | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a | | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-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 | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | | 登録日 | 2018-11-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
J.Med.Chem., 62, 2019
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6IB0
 | | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a | | 分子名称: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7, TETRAETHYLENE GLYCOL | | 著者 | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | | 登録日 | 2018-11-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors.
J.Med.Chem., 62, 2019
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6HHG
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | | 分子名称: | RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | | 著者 | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | 登録日 | 2018-08-28 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HVE
 | | Kinase domain of cSrc in complex with compound 9 | | 分子名称: | Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide | | 著者 | Keul, M, Mueller, M.P, Rauh, D. | | 登録日 | 2018-10-10 | | 公開日 | 2019-10-23 | | 最終更新日 | 2020-01-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019
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6HHJ
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b | | 分子名称: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide | | 著者 | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | 登録日 | 2018-08-28 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HWV
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4EH3
 | | Human p38 MAP kinase in complex with NP-F2 and RL87 | | 分子名称: | Mitogen-activated protein kinase 14, NARINGENIN, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH6
 | | Human p38 MAP kinase in complex with NP-F5 and RL87 | | 分子名称: | Mitogen-activated protein kinase 14, N-phenylpyridine-3-carboxamide, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH7
 | | Human p38 MAP kinase in complex with NP-F6 and RL87 | | 分子名称: | (3-phenoxyphenyl)methanol, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH4
 | | Human p38 MAP kinase in complex with NP-F3 and RL87 | | 分子名称: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, phenyl(piperidin-1-yl)methanone | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH8
 | | Human p38 MAP kinase in complex with NP-F7 and RL87 | | 分子名称: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, [3-(benzyloxy)phenyl]methanol | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4DLI
 | | Human p38 MAP kinase in complex with RL87 | | 分子名称: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Gruetter, C, Getlik, M, Simard, J.R, Rauh, D. | | 登録日 | 2012-02-06 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase.
Plos One, 7, 2012
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3PG3
 | | Human p38 MAP Kinase in Complex with RL182 | | 分子名称: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | 著者 | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | 登録日 | 2010-10-29 | | 公開日 | 2011-11-02 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design and synthesis of cell active N-pyrazole, N-thiazole urea inhibitors of the MAP kinase p38alpha
To be Published
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3QUE
 | | Human p38 MAP Kinase in Complex with Skepinone-L | | 分子名称: | 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | 著者 | Gruetter, C, Mayer-Wrangowski, S, Richters, A, Rauh, D. | | 登録日 | 2011-02-23 | | 公開日 | 2012-01-18 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor.
Nat.Chem.Biol., 8, 2012
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3QBN
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4EH5
 | | Human p38 MAP kinase in complex with NP-F4 and RL87 | | 分子名称: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, benzyl pyridine-3-carboxylate | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH2
 | | Human p38 MAP kinase in complex with NP-F1 and RL87 | | 分子名称: | 3-phenylquinazolin-4(3H)-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4E7W
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4EH9
 | | Human p38 MAP kinase in complex with NP-F11 and RL87 | | 分子名称: | (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-02 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4FIC
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4EHV
 | | Human p38 MAP kinase in complex with NP-F10 and RL87 | | 分子名称: | (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | 著者 | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | 登録日 | 2012-04-04 | | 公開日 | 2012-12-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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3QUD
 | | Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone | | 分子名称: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone | | 著者 | Gruetter, C, Rauh, D. | | 登録日 | 2011-02-23 | | 公開日 | 2012-04-11 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Resolving the selectivity problem for p38 mitogen activated protein (MAP) Kinase-inhibitors: Development of new highly potent inhibitors of p38 MAP kinase with an outstanding selectivity profile
To be Published
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3F3W
 | | Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II) | | 分子名称: | 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea, Proto-oncogene tyrosine-protein kinase Src | | 著者 | Grutter, C, Kluter, S, Getlik, M, Rauh, D. | | 登録日 | 2008-10-31 | | 公開日 | 2009-06-02 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
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