5N67
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5N68
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![BU of 5n68 by Molmil](/molmil-images/mine/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
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![BU of 5n63 by Molmil](/molmil-images/mine/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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5TBE
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![BU of 5tbe by Molmil](/molmil-images/mine/5tbe) | Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2016-09-12 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Optimized Target Residence Time: Type I1/2 Inhibitors for p38 alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine. Angew. Chem. Int. Ed. Engl., 56, 2017
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5ML5
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![BU of 5ml5 by Molmil](/molmil-images/mine/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: | 2024-05-08 | 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
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![BU of 5mtx by Molmil](/molmil-images/mine/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: | 2024-05-08 | 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
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![BU of 5mty by Molmil](/molmil-images/mine/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: | 2024-05-08 | 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
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![BU of 5n65 by Molmil](/molmil-images/mine/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
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![BU of 5n64 by Molmil](/molmil-images/mine/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
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![BU of 5n66 by Molmil](/molmil-images/mine/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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7OVM
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![BU of 7ovm by Molmil](/molmil-images/mine/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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7OVN
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![BU of 7ovn by Molmil](/molmil-images/mine/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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7OVL
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![BU of 7ovl by Molmil](/molmil-images/mine/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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5OMG
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![BU of 5omg by Molmil](/molmil-images/mine/5omg) | p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 | Descriptor: | 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-07-31 | Release date: | 2019-03-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors. Biochem.Biophys.Res.Commun., 511, 2019
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5OMH
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![BU of 5omh by Molmil](/molmil-images/mine/5omh) | p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 | Descriptor: | 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Rauh, D. | Deposit date: | 2017-07-31 | Release date: | 2019-03-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38 alpha MAPK inhibitors. Biochem.Biophys.Res.Commun., 511, 2019
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5O8V
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5O8U
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7OVK
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![BU of 7ovk by Molmil](/molmil-images/mine/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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7OVJ
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![BU of 7ovj by Molmil](/molmil-images/mine/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
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![BU of 7ovi by Molmil](/molmil-images/mine/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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8C6P
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![BU of 8c6p by Molmil](/molmil-images/mine/8c6p) | Fragment screening hit I bound to endothiapepsin | Descriptor: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6Q
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![BU of 8c6q by Molmil](/molmil-images/mine/8c6q) | Fragment screening hit II bound to endothiapepsin | Descriptor: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C71
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![BU of 8c71 by Molmil](/molmil-images/mine/8c71) | Pyrrolidine fragment 5b bound to endothiapepsin | Descriptor: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C72
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![BU of 8c72 by Molmil](/molmil-images/mine/8c72) | Pyrrolidine fragment 10b bound to endothiapepsin | Descriptor: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C70
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![BU of 8c70 by Molmil](/molmil-images/mine/8c70) | Pyrrolidine fragment 1 bound to endothiapepsin | Descriptor: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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