3F3W
 
 | | Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II) | | Descriptor: | 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 | | Authors: | Grutter, C, Kluter, S, Getlik, M, Rauh, D. | | Deposit date: | 2008-10-31 | | Release date: | 2009-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc
J.Med.Chem., 52, 2009
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5ML5
 | | Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2016-12-06 | | Release date: | 2017-04-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK.
Molecules, 22, 2017
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5MTX
 | | Dibenzooxepinone inhibitor 12b in complex with p38 MAPK | | Descriptor: | 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-01-11 | | Release date: | 2017-09-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine.
J. Med. Chem., 60, 2017
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5MTY
 | | Dibenzosuberone inhibitor 8e in complex with p38 MAPK | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside, ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide | | Authors: | Buehrmann, M, Rauh, D. | | Deposit date: | 2017-01-11 | | Release date: | 2017-09-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine.
J. Med. Chem., 60, 2017
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5N65
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h | | Descriptor: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N64
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | | Descriptor: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N66
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j | | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 14, ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N67
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5N68
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m | | Descriptor: | 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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5N63
 | | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}4-[(4-fluorophenyl)methyl]-2-phenyl-quinazoline-4,7-diamine | | Authors: | Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2017-02-14 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
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7NH5
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7NH4
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7OK4
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7OK3
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7OVJ
 | | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | | Descriptor: | 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 | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7OVM
 | | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | | Descriptor: | 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 | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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6HHG
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | | Descriptor: | 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 | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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4EHV
 | | Human p38 MAP kinase in complex with NP-F10 and RL87 | | Descriptor: | (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 | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-04 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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6HHI
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b | | Descriptor: | 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 | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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4EH8
 | | Human p38 MAP kinase in complex with NP-F7 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, [3-(benzyloxy)phenyl]methanol | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 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 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, phenyl(piperidin-1-yl)methanone | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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