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 | 2018-04-04 | | 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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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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5N20
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | 分子名称: | B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide | | 著者 | Robb, G, Ferguson, A, Hargreaves, D. | | 登録日 | 2017-02-06 | | 公開日 | 2017-05-17 | | 最終更新日 | 2017-06-07 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5KBQ
 | | Pak1 in complex with bis-anilino pyrimidine inhibitor | | 分子名称: | Serine/threonine-protein kinase PAK 1, [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | | 著者 | Ferguson, A. | | 登録日 | 2016-06-03 | | 公開日 | 2016-09-28 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
ACS Med Chem Lett, 7, 2016
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4P90
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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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4YYZ
 | | 11B-HYDROXYSTEROID DEHYDROGENASE TYPE I IN COMPLEX WITH INHIBITOR | | 分子名称: | Corticosteroid 11-beta-dehydrogenase isozyme 1, N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Branden, G, Boden, C, Ogg, D. | | 登録日 | 2015-03-24 | | 公開日 | 2016-02-03 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Design of pyrozolo-pyrimidines as 11beta-HSD1 inhibitors through optimisation of molecular electrostatic potential.
Medchemcomm, 6, 2016
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5N21
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | 分子名称: | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid, B-cell lymphoma 6 protein, CHLORIDE ION | | 著者 | Robb, G, Ferguson, A, Hargreaves, D. | | 登録日 | 2017-02-06 | | 公開日 | 2017-05-17 | | 最終更新日 | 2017-06-07 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1Z
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand | | 分子名称: | B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle | | 著者 | Robb, G, Ferguson, A, Hargreaves, D. | | 登録日 | 2017-02-06 | | 公開日 | 2017-05-17 | | 最終更新日 | 2017-06-07 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1X
 | | Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand | | 分子名称: | B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine | | 著者 | Robb, G, Ferguson, A, Hargreaves, D. | | 登録日 | 2017-02-06 | | 公開日 | 2017-05-17 | | 最終更新日 | 2017-06-07 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5N1V
 | | Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand | | 分子名称: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | 著者 | Robb, G, Ferguson, A, Hargreaves, D. | | 登録日 | 2017-02-06 | | 公開日 | 2017-05-17 | | 最終更新日 | 2017-06-07 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
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5KBR
 | | Pak1 in complex with 7-azaindole inhibitor | | 分子名称: | (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone, Serine/threonine-protein kinase PAK 1 | | 著者 | Ferguson, A. | | 登録日 | 2016-06-03 | | 公開日 | 2016-09-28 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
ACS Med Chem Lett, 7, 2016
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6EW6
 | | Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand | | 分子名称: | B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine | | 著者 | Robb, G, Ferguson, A, Hargreaves, D. | | 登録日 | 2017-11-03 | | 公開日 | 2018-10-24 | | 最終更新日 | 2018-11-28 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
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6EW8
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6EW7
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