5AJZ
 
 | | Human PFKFB3 in complex with an indole inhibitor 5 | | 分子名称: | 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | 著者 | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | 登録日 | 2015-02-27 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJX
 | | Human PFKFB3 in complex with an indole inhibitor 3 | | 分子名称: | (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | 著者 | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | 登録日 | 2015-02-27 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJV
 | | Human PFKFB3 in complex with an indole inhibitor 1 | | 分子名称: | (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide, 2,6-di-O-phosphono-beta-D-fructofuranose, HUMAN PFKFB3, ... | | 著者 | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | 登録日 | 2015-02-27 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJY
 | | Human PFKFB3 in complex with an indole inhibitor 4 | | 分子名称: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide, ... | | 著者 | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | 登録日 | 2015-02-27 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJW
 | | Human PFKFB3 in complex with an indole inhibitor 2 | | 分子名称: | 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | 著者 | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | 登録日 | 2015-02-27 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AK0
 | | Human PFKFB3 in complex with an indole inhibitor 6 | | 分子名称: | (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | 著者 | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | 登録日 | 2015-02-27 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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4C7K
 | | 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor | | 分子名称: | 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. | | 登録日 | 2013-09-23 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
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4C7J
 | | 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor | | 分子名称: | 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. | | 登録日 | 2013-09-23 | | 公開日 | 2014-09-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
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5FXR
 | | IGFR-1R complex with a pyrimidine inhibitor. | | 分子名称: | 5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(3-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR | | 著者 | Degorce, S, Boyd, S, Curwen, J, Ducray, R, Halsall, C, Jones, C, Lach, F, Lenz, E, Pass, M, Pass, S, Trigwell, C, Norman, R, Phillips, C. | | 登録日 | 2016-03-02 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R).
J. Med. Chem., 59, 2016
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5FXQ
 | | IGFR-1R complex with a pyrimidine inhibitor. | | 分子名称: | 5-chloranyl-4-imidazo[1,2-a]pyridin-3-yl-N-(5-methyl-1-piperidin-4-yl-pyrazol-4-yl)pyrimidin-2-amine, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR | | 著者 | Degorce, S, Boyd, S, Curwen, J, Ducray, R, Halsall, C, Jones, C, Lach, F, Lenz, E, Pass, M, Pass, S, Trigwell, C, Norman, R, Phillips, C. | | 登録日 | 2016-03-02 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R).
J. Med. Chem., 59, 2016
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5FXS
 | | IGFR-1R complex with a pyrimidine inhibitor. | | 分子名称: | 2-[4-[4-[[(6Z)-5-chloranyl-6-pyrazolo[1,5-a]pyridin-3-ylidene-1H-pyrimidin-2-yl]amino]-3,5-dimethyl-pyrazol-1-yl]piperidin-1-yl]-N,N-dimethyl-ethanamide, ACETATE ION, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR | | 著者 | Degorce, S, Boyd, S, Curwen, J, Ducray, R, Halsall, C, Jones, C, Lach, F, Lenz, E, Pass, M, Pass, S, Trigwell, C, Norman, R, Phillips, C. | | 登録日 | 2016-03-02 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of a Potent, Selective, Orally Bioavailable, and Efficacious Novel 2-(Pyrazol-4-ylamino)-pyrimidine Inhibitor of the Insulin-like Growth Factor-1 Receptor (IGF-1R).
J. Med. Chem., 59, 2016
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.937 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9S
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9A
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9O
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | Cyclin-dependent kinase 7, ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9B
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8R99
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8RU8
 | | A crystal form of a human CDK2-CDK7 chimera | | 分子名称: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 2 | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2024-01-30 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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7OO7
 | | KRasG12C ligand complex | | 分子名称: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | | 著者 | Phillips, C. | | 登録日 | 2021-05-26 | | 公開日 | 2022-04-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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7OLX
 | | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | | 分子名称: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | | 著者 | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | 登録日 | 2021-05-20 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7OLS
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | | 分子名称: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | 登録日 | 2021-05-20 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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7OLV
 | | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | | 分子名称: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | | 登録日 | 2021-05-20 | | 公開日 | 2021-09-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy.
J.Med.Chem., 64, 2021
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8B78
 | | KRasG12C ligand complex | | 分子名称: | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Phillips, C, Breed, J. | | 登録日 | 2022-09-29 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
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8B6I
 | | KRasG12C ligand complex | | 分子名称: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Phillips, C, Breed, J. | | 登録日 | 2022-09-27 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
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6GQQ
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | | 分子名称: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | 登録日 | 2018-06-07 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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