6IAR
| Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists | 分子名称: | 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid, Estrogen receptor | 著者 | Scott, J.S, Bailey, A, Buttar, D, Carbajo, R.J, Curwen, J, Davies, R.D.M, Degorce, S.L, Donald, C, Gangl, E, Greenwood, R, Groombridge, S.D, Johnson, T, Lamont, S, Lawson, M, Lister, A, Morrow, C, Moss, T, Pink, J.H, Polanski, R. | 登録日 | 2018-11-27 | 公開日 | 2019-01-23 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Tricyclic Indazoles-A Novel Class of Selective Estrogen Receptor Degrader Antagonists. J.Med.Chem., 62, 2019
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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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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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4BB5
| Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors | 分子名称: | 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Goldberg, F.W, Leach, A.G, Scott, J.S, Snelson, W.L, Groombridge, S.D, Donald, C.S, Bennett, S.N.L, Bodin, C, Morentin Gutierrez, P, Gyte, A.C. | 登録日 | 2012-09-20 | 公開日 | 2012-11-28 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Free-Wilson and Structural Approaches to Co-Optimising Human and Rodent Isoform Potency for 11Beta-Hydroxysteroid Dehydrogenase Type 1 (11Beta-Hsd1) Inhibitors J.Med.Chem., 55, 2012
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4BB6
| Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors | 分子名称: | 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide, CHLORIDE ION, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, ... | 著者 | Goldberg, F.W, Leach, A.G, Scott, J.S, Snelson, W.L, Groombridge, S.D, Donald, C.S, Bennett, S.N.L, Bodin, C, Morentin Gutierrez, P, Gyte, A.C. | 登録日 | 2012-09-20 | 公開日 | 2012-11-28 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Free-Wilson and Structural Approaches to Co- Optimising Human and Rodent Isoform Potency for 11Beta-Hydroxysteroid Dehydrogenase Type 1 (11Beta-Hsd1) Inhibitors J.Med.Chem., 55, 2012
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6F3E
| IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2017-11-28 | 公開日 | 2018-05-23 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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7QG5
| IRAK4 in complex with inhibitor | 分子名称: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG2
| IRAK4 in complex with inhibitor | 分子名称: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (3.031 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG3
| IRAK4 in complex with inhibitor | 分子名称: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG1
| IRAK4 in complex with inhibitor | 分子名称: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | 登録日 | 2021-12-07 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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6F3G
| IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2017-11-28 | 公開日 | 2018-05-23 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6F3D
| IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2017-11-28 | 公開日 | 2018-05-23 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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6F3I
| IRAK4 IN COMPLEX WITH inhibitor | 分子名称: | (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | 著者 | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | 登録日 | 2017-11-28 | 公開日 | 2018-05-23 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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5K7G
| IRAK4 in complex with AZ3862 | 分子名称: | (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | 著者 | Ferguson, A.D. | 登録日 | 2016-05-26 | 公開日 | 2017-12-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K76
| IRAK4 in complex with Compound 28 | 分子名称: | Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | 著者 | Ferguson, A.D. | 登録日 | 2016-05-25 | 公開日 | 2017-12-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K7I
| IRAK4 in complex with AZ3864 | 分子名称: | (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | 著者 | Ferguson, A.D. | 登録日 | 2016-05-26 | 公開日 | 2017-12-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K75
| IRAK4 in complex with Compound 1 | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine | 著者 | Ferguson, A.D. | 登録日 | 2016-05-25 | 公開日 | 2017-12-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K72
| IRAK4 in complex with Compound 21 | 分子名称: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine | 著者 | Ferguson, A.D. | 登録日 | 2016-05-25 | 公開日 | 2017-12-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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