5NHY
| BAY-707 in complex with MTH1 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, SULFATE ION, ... | Authors: | Ellermann, M, Eheim, A, Giese, A, Bunse, S, Nowak-Reppel, K, Neuhaus, R, Weiske, J, Quanz, M, Glasauer, A, Meyer, H, Queisser, N, Irlbacher, H, Bader, B, Rahm, F, Viklund, J, Andersson, M, Ericsson, U, Ginman, T, Forsblom, R, Lindstrom, J, Silvander, C, Tresaugues, L, Gorjanacz, M. | Deposit date: | 2017-03-22 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Novel Class of Potent and Cellularly Active Inhibitors Devalidates MTH1 as Broad-Spectrum Cancer Target. ACS Chem. Biol., 12, 2017
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4ARK
| CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP | Descriptor: | 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ... | Authors: | Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C. | Deposit date: | 2012-04-24 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories Bioorg.Med.Chem.Lett., 23, 2013
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8PAS
| Crystal structure of MAP4K1 with a SMOL inhibitor | Descriptor: | 4-[2,6-bis(fluoranyl)-4-(3-morpholin-4-ylpropylcarbamoylamino)phenoxy]-~{N}-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | Friberg, A. | Deposit date: | 2023-06-08 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405 To Be Published
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8PAR
| Crystal structure of human MAP4K1 with an inhibitor, BAY-405 | Descriptor: | GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine | Authors: | Schaefer, M. | Deposit date: | 2023-06-08 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405 To Be Published
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5LGE
| Crystal Structure of human IDH1 mutant (R132H) in complex with NADP+ and an Inhibitor related to BAY 1436032 | Descriptor: | 1,2-ETHANEDIOL, 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid, ACETATE ION, ... | Authors: | Hillig, R.C, Hars, U, Korndoerfer, I.P. | Deposit date: | 2016-07-07 | Release date: | 2017-02-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pan-mutant IDH1 inhibitor BAY 1436032 for effective treatment of IDH1 mutant astrocytoma in vivo. Acta Neuropathol., 133, 2017
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6TNB
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | Descriptor: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide, CHLORIDE ION, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TNC
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TN9
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TND
| X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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5G3J
| Discovery of New Selective Glucocorticoid Receptor Agonist Leads | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one, ... | Authors: | Berger, M, Edman, K, Wissler, L, Neuhaus, R, Rehwinkel, H, Schacke, H, Jaroch, S. | Deposit date: | 2016-04-27 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of New Selective Glucocorticoid Receptor Agonist Leads. Bioorg.Med.Chem.Lett., 27, 2017
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7NTR
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7NWE
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7NY9
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7NWB
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7NXO
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7NWA
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7NWM
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7NYA
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7NXN
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7NWC
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7NY2
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