6HWV
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6HWU
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![BU of 6hwu by Molmil](/molmil-images/mine/6hwu) | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | 分子名称: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-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 (2.3 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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6HHJ
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![BU of 6hhj by Molmil](/molmil-images/mine/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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6HVE
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![BU of 6hve by Molmil](/molmil-images/mine/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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6HHH
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![BU of 6hhh by Molmil](/molmil-images/mine/6hhh) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | 分子名称: | RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]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 (2.7 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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6HHF
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![BU of 6hhf by Molmil](/molmil-images/mine/6hhf) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | 分子名称: | Borussertib, RAC-alpha serine/threonine-protein kinase | 著者 | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | 登録日 | 2018-08-28 | 公開日 | 2019-03-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer. Cancer Res., 79, 2019
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6HHI
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![BU of 6hhi by Molmil](/molmil-images/mine/6hhi) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b | 分子名称: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide | 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 (2.7 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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3QUD
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![BU of 3qud by Molmil](/molmil-images/mine/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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4EH3
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![BU of 4eh3 by Molmil](/molmil-images/mine/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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3QUE
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![BU of 3que by Molmil](/molmil-images/mine/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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4EH6
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![BU of 4eh6 by Molmil](/molmil-images/mine/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
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![BU of 4eh7 by Molmil](/molmil-images/mine/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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4DLI
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![BU of 4dli by Molmil](/molmil-images/mine/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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4EH5
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![BU of 4eh5 by Molmil](/molmil-images/mine/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
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![BU of 4eh2 by Molmil](/molmil-images/mine/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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3TZ7
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![BU of 3tz7 by Molmil](/molmil-images/mine/3tz7) | Kinase domain of cSrc in complex with RL103 | 分子名称: | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide, Proto-oncogene tyrosine-protein kinase Src | 著者 | Gruetter, C, Richters, A, Rauh, D. | 登録日 | 2011-09-27 | 公開日 | 2012-10-10 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design To be Published
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4E7W
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4EH9
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![BU of 4eh9 by Molmil](/molmil-images/mine/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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4EHV
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![BU of 4ehv by Molmil](/molmil-images/mine/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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4EH8
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![BU of 4eh8 by Molmil](/molmil-images/mine/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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4EH4
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![BU of 4eh4 by Molmil](/molmil-images/mine/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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3TZ9
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![BU of 3tz9 by Molmil](/molmil-images/mine/3tz9) | Kinase domain of cSrc in complex with RL130 | 分子名称: | 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src | 著者 | Gruetter, C, Richters, A, Rauh, D. | 登録日 | 2011-09-27 | 公開日 | 2012-10-10 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design To be Published
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3TZ8
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![BU of 3tz8 by Molmil](/molmil-images/mine/3tz8) | Kinase domain of cSrc in complex with RL104 | 分子名称: | N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide, Proto-oncogene tyrosine-protein kinase Src | 著者 | Gruetter, C, Richters, A, Rauh, D. | 登録日 | 2011-09-27 | 公開日 | 2012-10-10 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design To be Published
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3UWI
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![BU of 3uwi by Molmil](/molmil-images/mine/3uwi) | Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ... | 著者 | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | 登録日 | 2011-12-02 | 公開日 | 2012-12-05 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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