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5ML5
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HUMAN P38ALPHA MAPK IN COMPLEX WITH IMIDAZOLYL PYRIDINE INHIBITOR 11B
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide
Authors:Buehrmann, M., Rauh, D.
Deposit date:2016-12-06
Release date:2017-04-05
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
5MTX
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DIBENZOOXEPINONE INHIBITOR 12B IN COMPLEX WITH P38 MAPK
Descriptor:Mitogen-activated protein kinase 14, 3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-6~{H}-benzo[c][1]benzoxepine-9-carboxamide, B-OCTYLGLUCOSIDE
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-01-11
Release date:2017-09-06
Last modified:2017-10-25
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
5MTY
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DIBENZOSUBERONE INHIBITOR 8E IN COMPLEX WITH P38 MAPK
Descriptor:Mitogen-activated protein kinase 14, ~{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, B-OCTYLGLUCOSIDE
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-01-11
Release date:2017-09-06
Last modified:2017-10-25
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
5N63
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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
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
5N64
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CRYSTAL STRUCTURE OF P38ALPHA IN COMPLEX WITH LIPID POCKET LIGAND 9G
Descriptor:Mitogen-activated protein kinase 14, 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine
Authors:Buehrmann, M., Mueller, M.P., Wiedemann, B., Rauh, D.
Deposit date:2017-02-14
Release date:2017-09-20
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
5N65
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CRYSTAL STRUCTURE OF P38ALPHA IN COMPLEX WITH LIPID POCKET LIGAND 9H
Descriptor:Mitogen-activated protein kinase 14, 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine
Authors:Buehrmann, M., Mueller, M.P., Wiedemann, B., Rauh, D.
Deposit date:2017-02-14
Release date:2017-09-20
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
5N66
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CRYSTAL STRUCTURE OF P38ALPHA IN COMPLEX WITH LIPID POCKET LIGAND 9J
Descriptor:Mitogen-activated protein kinase 14, ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine, 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
Authors:Buehrmann, M., Mueller, M.P., Wiedemann, B., Rauh, D.
Deposit date:2017-02-14
Release date:2017-09-20
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
5N67
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CRYSTAL STRUCTURE OF P38ALPHA IN COMPLEX WITH LIPID POCKET LIGAND 9L
Descriptor:Mitogen-activated protein kinase 14, 1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone
Authors:Buehrmann, M., Mueller, M.P., Rauh, D.
Deposit date:2017-02-14
Release date:2017-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK.
PLoS ONE, 12, 2017
5N68
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CRYSTAL STRUCTURE OF P38ALPHA IN COMPLEX WITH LIPID POCKET LIGAND 9M
Descriptor:Mitogen-activated protein kinase 14, 2-(4-morpholin-4-ylphenyl)-~{N}4-(2-phenylethyl)quinazoline-4,7-diamine
Authors:Buehrmann, M., Mueller, M.P., Rauh, D.
Deposit date:2017-02-14
Release date:2017-09-20
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
5TBE
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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:2017-05-03
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
5O8U
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COVALENT INHIBITOR 4B BOUND TO THE LIPID POCKET OF P38ALPHA MUTANT S252C
Descriptor:Mitogen-activated protein kinase 14, 4-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-06-14
Release date:2017-09-06
Last modified:2018-05-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Covalent Lipid Pocket Ligands Targeting p38 alpha MAPK Mutants.
Angew. Chem. Int. Ed. Engl., 56, 2017
5O8V
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COVALENT INHIBITOR 4A BOUND TO THE LIPID POCKET OF P38ALPHA MUTANT S251C
Descriptor:Mitogen-activated protein kinase 14, ~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-06-14
Release date:2017-09-06
Last modified:2018-05-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Covalent Lipid Pocket Ligands Targeting p38 alpha MAPK Mutants.
Angew. Chem. Int. Ed. Engl., 56, 2017
5OMG
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P38ALPHA IN COMPLEX WITH PYRAZOLOBENZOTHIAZINE INHIBITOR COXP4M12
Descriptor:Mitogen-activated protein kinase 14, B-OCTYLGLUCOSIDE, 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-07-31
Release date:2019-03-13
Last modified:2019-04-03
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
5OMH
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P38ALPHA IN COMPLEX WITH PYRAZOLOBENZOTHIAZINE INHIBITOR COXH11
Descriptor:Mitogen-activated protein kinase 14, 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
Authors:Buehrmann, M., Rauh, D.
Deposit date:2017-07-31
Release date:2019-03-13
Last modified:2019-04-03
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