7RH0
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7RH1
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7RGZ
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7RH3
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7RH4
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8C6P
| Fragment screening hit I bound to endothiapepsin | 分子名称: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6Q
| Fragment screening hit II bound to endothiapepsin | 分子名称: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C71
| Pyrrolidine fragment 5b bound to endothiapepsin | 分子名称: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C70
| Pyrrolidine fragment 1 bound to endothiapepsin | 分子名称: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C72
| Pyrrolidine fragment 10b bound to endothiapepsin | 分子名称: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C74
| Pyrrolidine fragment 10d bound to endothiapepsin | 分子名称: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6S
| Fragment screening hit III bound to endothiapepsin | 分子名称: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6T
| Fragment screening hit IV bound to endothiapepsin | 分子名称: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8CK3
| STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol | 分子名称: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, DIMETHYL SULFOXIDE, ... | 著者 | Musil, D, Lehmannn, M, Diehl, L. | 登録日 | 2023-02-14 | 公開日 | 2023-07-19 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.707 Å) | 主引用文献 | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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8CK8
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8CK4
| STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | 分子名称: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | 著者 | Musil, D. | 登録日 | 2023-02-14 | 公開日 | 2023-07-19 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem., 66, 2023
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8HX5
| Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(4-methoxybenzyl)thiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC 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 (2.6 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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8HTR
| Crystal structure of Bcl2 in complex with S-9c | 分子名称: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | 著者 | Liu, J, Xu, M, Feng, Y, Liu, Y. | 登録日 | 2022-12-21 | 公開日 | 2024-05-15 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 67, 2024
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8HTS
| Crystal structure of Bcl2 in complex with S-10r | 分子名称: | 4-[2-[(2~{S})-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide, Apoptosis regulator Bcl-2 | 著者 | Liu, J, Xu, M, Feng, Y, Liu, Y. | 登録日 | 2022-12-21 | 公開日 | 2024-05-15 | 最終更新日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Discovery of the Clinical Candidate Sonrotoclax (BGB-11417), a Highly Potent and Selective Inhibitor for Both WT and G101V Mutant Bcl-2. J.Med.Chem., 67, 2024
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8G20
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8G1Z
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6I8L
| Crystal structure of Spindlin1 in complex with the inhibitor TD001851a | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine, ... | 著者 | Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | 登録日 | 2018-11-20 | 公開日 | 2018-12-05 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function. J.Med.Chem., 62, 2019
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7LHZ
| K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25) | 分子名称: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ... | 著者 | Noeske, J, Shu, W, Bellamacina, C. | 登録日 | 2021-01-26 | 公開日 | 2021-05-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria. J.Med.Chem., 64, 2021
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5EK4
| Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | 分子名称: | (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Wu, S.Y, Peng, Y.H, Wu, J.S. | 登録日 | 2015-11-03 | 公開日 | 2015-12-23 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1 J.Med.Chem., 59, 2016
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8HXP
| Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(but-3-en-1-yl)thiazole-4-carboxylic acid | 分子名称: | 2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | 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 (1.94 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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