5OVH
 
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21 | | 分子名称: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol | | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | 登録日 | 2017-08-28 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVI
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23) | | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | 登録日 | 2017-08-28 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVF
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17 | | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | 登録日 | 2017-08-28 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVE
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1 | | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1 | | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | 登録日 | 2017-08-28 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVG
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18 | | 分子名称: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | | 登録日 | 2017-08-28 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVD
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in new crystal form | | 分子名称: | 1,2-ETHANEDIOL, Son of sevenless homolog 1 | | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | 登録日 | 2017-08-28 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPM
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1 | | 分子名称: | (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ... | | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | 登録日 | 2017-10-12 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPP
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4 | | 分子名称: | GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ... | | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | 登録日 | 2017-10-12 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPN
 | | Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2 | | 分子名称: | 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | 登録日 | 2017-10-12 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPL
 | | Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) | | 分子名称: | GLYCEROL, GTPase KRas, Son of sevenless homolog 1 | | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Briem, H, Petersen, K, Badock, V. | | 登録日 | 2017-10-12 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPO
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3 | | 分子名称: | 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ... | | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | | 登録日 | 2017-10-12 | | 公開日 | 2019-02-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5NHY
 | | BAY-707 in complex with MTH1 | | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, GLYCEROL, SULFATE ION, ... | | 著者 | 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. | | 登録日 | 2017-03-22 | | 公開日 | 2017-07-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Novel Class of Potent and Cellularly Active Inhibitors Devalidates MTH1 as Broad-Spectrum Cancer Target.
ACS Chem. Biol., 12, 2017
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6TNC
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | | 分子名称: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | | 著者 | 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. | | 登録日 | 2019-12-06 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | 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 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2019-12-06 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 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 | | 分子名称: | BAY 1217389, Dual specificity protein kinase TTK | | 著者 | 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. | | 登録日 | 2019-12-06 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | 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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6TNB
 | | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 41 | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2019-12-06 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | 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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8RDX
 | | PGGtase I in complex with probe BAY-6092 | | 分子名称: | (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ... | | 著者 | Steuber, H. | | 登録日 | 2023-12-08 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.67 Å) | | 主引用文献 | Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling.
Cell Chem Biol, 2024
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6EIE
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6RSR
 | | TBK1 in complex with compound 2 | | 分子名称: | Serine/threonine-protein kinase TBK1, ~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide | | 著者 | Panne, D, Hillig, R.C, Rengachari, S. | | 登録日 | 2019-05-22 | | 公開日 | 2020-01-01 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | | 主引用文献 | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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6RST
 | | TBK1 in complex with inhibitor compound 24 | | 分子名称: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1 | | 著者 | Panne, D, Hillig, R.C, Rengachari, S. | | 登録日 | 2019-05-22 | | 公開日 | 2020-01-01 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (3.29 Å) | | 主引用文献 | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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6TAM
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6TAN
 | | X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) | | 分子名称: | 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Hillig, R.C, Eis, K, Badock, V. | | 登録日 | 2019-10-30 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C.
Chemmedchem, 15, 2020
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6RSU
 | | TBK1 in complex with Inhibitor compound 35 | | 分子名称: | 3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one, Serine/threonine-protein kinase TBK1 | | 著者 | Panne, D, Hillig, R.C, Rengachari, S. | | 登録日 | 2019-05-22 | | 公開日 | 2020-04-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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