PDB: 161444 件ウェブページステータス検索Chemie searchBIRD

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5YE7	The crystal structure of Lp-PLA2 in complex with a novel inhibitor 分子名称: N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide, Platelet-activating factor acetylhydrolase, SULFATE ION 著者 Liu, Q.F, Xu, Y.C. 登録日 2017-09-15 公開日 2018-07-25 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.312 Å) 主引用文献 Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
5YE8	The crystal structure of Lp-PLA2 in complex with a novel inhibitor 分子名称: N-[3,4-bis(fluoranyl)phenyl]methanesulfonamide, Platelet-activating factor acetylhydrolase 著者 Liu, Q.F, Xu, Y.C. 登録日 2017-09-15 公開日 2018-07-25 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.851 Å) 主引用文献 Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
5YEA	The crystal structure of Lp-PLA2 in complex with a novel inhibitor 分子名称: 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid, Platelet-activating factor acetylhydrolase, SULFATE ION 著者 Liu, Q.F, Xu, Y.C. 登録日 2017-09-15 公開日 2018-07-25 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.805 Å) 主引用文献 Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J. Med. Chem., 60, 2017
5XPN	Crystal structure of VDR-LBD complexed with 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 分子名称: (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, ... 著者 Kato, A, Itoh, T, Yamamoto, K. 登録日 2017-06-03 公開日 2018-07-11 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (1.96 Å) 主引用文献 Vitamin D Analogues with a p-Hydroxyphenyl Group at the C25 Position: Crystal Structure of Vitamin D Receptor Ligand-Binding Domain Complexed with the Ligand Explains the Mechanism Underlying Full Antagonistic Action J. Med. Chem., 60, 2017
5M0D	Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors 分子名称: CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... 著者 Keune, W.-J, Heidebrecht, T, Perrakis, A. 登録日 2016-10-04 公開日 2017-08-16 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
5M0E	Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors 分子名称: 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... 著者 Keune, W.-J, Heidebrecht, T, Perrakis, A. 登録日 2016-10-04 公開日 2017-08-16 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
5M0M	Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors 分子名称: (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... 著者 Keune, W.-J, Heidebrecht, T, Perrakis, A. 登録日 2016-10-05 公開日 2017-08-16 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
5M0S	Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors 分子名称: CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... 著者 Keune, W.-J, Heidebrecht, T, Perrakis, A. 登録日 2016-10-05 公開日 2017-08-16 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
7WUH	SARS-CoV-2 Spike in complex with Fab of m31A7 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Chen, X, Wu, Y.-M. 登録日 2022-02-08 公開日 2022-03-23 最終更新日 2022-07-06 実験手法 ELECTRON MICROSCOPY (4.7 Å) 主引用文献 Vaccination with SARS-CoV-2 spike protein lacking glycan shields elicits enhanced protective responses in animal models. Sci Transl Med, 14, 2022
5X8I	Crystal structure of human CLK1 in complex with compound 25 分子名称: 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole, Dual specificity protein kinase CLK1 著者 Sun, Q.Z, Lin, G.F, Li, L.L, Jin, X.T, Huang, L.Y, Zhang, G, Wei, Y.Q, Lu, G.W, Yang, S.Y. 登録日 2017-03-02 公開日 2017-08-16 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.902 Å) 主引用文献 Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers J. Med. Chem., 60, 2017
8J3S	Complex structure of human cytomegalovirus protease and a macrocyclic peptide ligand 分子名称: Assemblin, PHE-ILE-THR-GLY-HIS-TYR-TRP-VAL-ARG-PHE-LEU-PRO-CYS-GLY 著者 Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. 登録日 2023-04-18 公開日 2023-11-08 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (3.09 Å) 主引用文献 Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases. Acs Med.Chem.Lett., 14, 2023
8J3T	Complex structure of human cytomegalovirus protease and a non-covalent small-molecule ligand 分子名称: (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide, Assemblin 著者 Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. 登録日 2023-04-18 公開日 2023-11-08 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases. Acs Med.Chem.Lett., 14, 2023
7SLT	Protease inhibitors variant, CTI-homolog pacifastin 分子名称: GLYCEROL, Protease inhibitor LCMI-II 著者 Gewe, M.M, Strong, R.K. 登録日 2021-10-24 公開日 2022-08-03 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Ex silico engineering of cystine-dense peptides yielding a potent bispecific T cell engager. Sci Transl Med, 14, 2022
7P0K	Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand 分子名称: 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... 著者 Salgado-Polo, F, Shao, T, Xiao, Z, Van, R, Chen, J, Rong, J, Haider, A, Shao, Y, Josephson, L, Perrakis, A, Liang, S.H. 登録日 2021-06-29 公開日 2022-07-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands J Med Chem, 64, 2021
6G92	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine 著者 O'Reilly, M. 登録日 2018-04-10 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9A	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION 著者 O'Reilly, M. 登録日 2018-04-10 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.91 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6GDM	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... 著者 O'Reilly, M. 登録日 2018-04-24 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.91 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9N	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION 著者 O'Reilly, M. 登録日 2018-04-11 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G91	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine, Mitogen-activated protein kinase 1, SULFATE ION 著者 O'Reilly, M. 登録日 2018-04-10 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9K	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION 著者 O'Reilly, M. 登録日 2018-04-11 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6GE0	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... 著者 O'Reilly, M. 登録日 2018-04-25 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6GDQ	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... 著者 O'Reilly, M. 登録日 2018-04-24 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.86 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9D	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide 著者 O'Reilly, M. 登録日 2018-04-10 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G9M	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION 著者 O'Reilly, M. 登録日 2018-04-11 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.86 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018
6G93	Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2 分子名称: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION 著者 O'Reilly, M. 登録日 2018-04-10 公開日 2018-05-30 最終更新日 2018-06-27 実験手法 X-RAY DIFFRACTION (1.67 Å) 主引用文献 Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem., 61, 2018

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