7P58
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | 分子名称: | 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Davies, T.G. | 登録日 | 2021-07-14 | 公開日 | 2021-11-17 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.886 Å) | 主引用文献 | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5P
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | 分子名称: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | 著者 | Davies, T.G. | 登録日 | 2021-07-14 | 公開日 | 2021-11-17 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5E
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | 分子名称: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Davies, T.G, Cleasby, A. | 登録日 | 2021-07-14 | 公開日 | 2021-11-17 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.874 Å) | 主引用文献 | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5I
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | 分子名称: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | 著者 | Davies, T.G, Cleasby, A. | 登録日 | 2021-07-14 | 公開日 | 2021-11-17 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5K
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | 分子名称: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | 著者 | Davies, T.G. | 登録日 | 2021-07-14 | 公開日 | 2021-11-17 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5F
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | 分子名称: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | 著者 | Davies, T.G. | 登録日 | 2021-07-14 | 公開日 | 2021-11-17 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5N
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | 分子名称: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | 著者 | Davies, T.G. | 登録日 | 2021-07-14 | 公開日 | 2021-11-17 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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8A2A
| EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2) | 分子名称: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor, SULFATE ION | 著者 | Kuglstatter, A, Ehler, A. | 登録日 | 2022-06-03 | 公開日 | 2022-10-19 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. J.Med.Chem., 65, 2022
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8A27
| EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | 分子名称: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, Epidermal growth factor receptor, ... | 著者 | Kuglstatter, A, Ehler, A. | 登録日 | 2022-06-02 | 公開日 | 2022-10-19 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. J.Med.Chem., 65, 2022
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8P01
| Crystal structure of human STING ectodomain in complex with BI 7446, a potent cyclic dinucleotide STING agonist with broad-spectrum variant activity for the treatment of cancer | 分子名称: | 3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one, Stimulator of interferon genes protein | 著者 | Nar, H. | 登録日 | 2023-05-09 | 公開日 | 2023-07-26 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.094 Å) | 主引用文献 | Discovery of BI 7446: A Potent Cyclic Dinucleotide STING Agonist with Broad-Spectrum Variant Activity for the Treatment of Cancer. J.Med.Chem., 66, 2023
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8A2B
| EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide | 分子名称: | (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide, Epidermal growth factor receptor | 著者 | Kuglstatter, A, Ehler, A. | 登録日 | 2022-06-03 | 公開日 | 2022-10-19 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. J.Med.Chem., 65, 2022
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8A2D
| EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide | 分子名称: | (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | 著者 | Kuglstatter, A, Ehler, A. | 登録日 | 2022-06-03 | 公開日 | 2022-10-19 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | 主引用文献 | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. J.Med.Chem., 65, 2022
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7UIC
| Mediator-PIC Early (Tail A) | 分子名称: | Mediator of RNA polymerase II transcription subunit 14, Mediator of RNA polymerase II transcription subunit 15, Mediator of RNA polymerase II transcription subunit 16, ... | 著者 | Gorbea Colon, J.J, Chen, S.-F, Tsai, K.L, Murakami, K. | 登録日 | 2022-03-29 | 公開日 | 2023-02-15 | 最終更新日 | 2024-06-12 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Structural basis of a transcription pre-initiation complex on a divergent promoter. Mol.Cell, 83, 2023
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7UIL
| Mediator-PIC Early (Tail A/B Dimer) | 分子名称: | Mediator of RNA polymerase II transcription subunit 1, Mediator of RNA polymerase II transcription subunit 14, Mediator of RNA polymerase II transcription subunit 15, ... | 著者 | Gorbea Colon, J.J, Chen, S.-F, Tsai, K.L, Murakami, K. | 登録日 | 2022-03-29 | 公開日 | 2023-02-15 | 最終更新日 | 2024-06-12 | 実験手法 | ELECTRON MICROSCOPY (4.3 Å) | 主引用文献 | Structural basis of a transcription pre-initiation complex on a divergent promoter. Mol.Cell, 83, 2023
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8KH7
| Crystal structure of FGFR4 kinase domain with 8zc | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | 著者 | Lin, Q.M, Chen, X.J, Chen, Y.H. | 登録日 | 2023-08-21 | 公開日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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8KH6
| Crystal structure of FGFR4 kinase domain with 8r | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | 著者 | Lin, Q.M, Chen, X.J, Chen, Y.H. | 登録日 | 2023-08-21 | 公開日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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8KH9
| Crystal structure of FGFR4(V550M) kinase domain with 8z | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | 著者 | Lin, Q.M, Chen, X.J, Chen, Y.H. | 登録日 | 2023-08-21 | 公開日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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8KH8
| Crystal structure of FGFR4(V550L) kinase domain with 8z | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea, Fibroblast growth factor receptor 4, ... | 著者 | Lin, Q.M, Chen, X.J, Chen, Y.H. | 登録日 | 2023-08-21 | 公開日 | 2024-07-31 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity. J.Med.Chem., 67, 2024
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7ZWB
| human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide | 分子名称: | 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide, Carbonic anhydrase 2, ZINC ION | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2022-05-19 | 公開日 | 2023-05-31 | 最終更新日 | 2024-06-12 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | First-in-Class Dual Targeting Compounds for the Management of Seizures in Glucose Transporter Type 1 Deficiency Syndrome. J.Med.Chem., 66, 2023
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9FBX
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7ARG
| Notum in complex with ARUK3002704 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jones, E.Y. | 登録日 | 2020-10-24 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Structural Insights into Notum Covalent Inhibition. J.Med.Chem., 64, 2021
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9CSI
| A. baumannii MsbA Bound to Cerastecin Compound 5 | 分子名称: | 3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid], Lipid A export ATP-binding/permease protein MsbA, MAGNESIUM ION, ... | 著者 | Klein, D.J, Ishchenko, A, Soisson, S, Cheng, R, Hennig, M. | 登録日 | 2024-07-23 | 公開日 | 2024-09-04 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Cerastecin Inhibition of the Lipooligosaccharide Transporter MsbA to Combat Acinetobacter baumannii : From Screening Impurity to In Vivo Efficacy. J.Med.Chem., 2024
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8HXE
| Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-propylbenzyl)thiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Metallo-beta-lactamase L1 type 3, THIOCYANATE ION, ... | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-04 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.382 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HY6
| Crystal structure of B1 NDM-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-05 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HXI
| Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-isopropylbenzyl)thiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase L1 type 3, ... | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | 登録日 | 2023-01-04 | 公開日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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