7NH6
| Crystal structure of human carbonic anhydrase II with 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide | 分子名称: | 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2021-02-10 | 公開日 | 2022-02-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors. J.Med.Chem., 64, 2021
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7OK8
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7ORP
| crystal structure of human carbonic anhydrase II in complex with 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)benzenesulfonamide | 分子名称: | 4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-propyl]selanylbenzenesulfonamide, 4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide, Carbonic anhydrase 2, ... | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2021-06-06 | 公開日 | 2022-06-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action. Eur.J.Med.Chem., 225, 2021
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7ORQ
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7BM4
| Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulphamoylphenyl)selenourea | 分子名称: | 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea, 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, ... | 著者 | Ferraroni, M, Angeli, A, Supuran, C.T. | 登録日 | 2021-01-19 | 公開日 | 2022-03-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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7ASJ
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6GOT
| Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(phenethylthio)benzenesulfonamide | 分子名称: | 4-(2-phenylethylsulfanyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Ferraroni, M, Supuran, C.T, Angeli, A. | 登録日 | 2018-06-04 | 公開日 | 2018-10-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Synthesis of different thio-scaffolds bearing sulfonamide with subnanomolar carbonic anhydrase II and IX inhibitory properties and X-ray investigations for their inhibitory mechanism. Bioorg. Chem., 81, 2018
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6H3Q
| Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide | 分子名称: | 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | 著者 | Ferraroni, M, Angeli, A, Supuran, C. | 登録日 | 2018-07-19 | 公開日 | 2019-07-17 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity. Eur.J.Med.Chem., 157, 2018
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7NEX
| Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, ... | 著者 | Ferraroni, M, Angeli, A, Supuran, C.T. | 登録日 | 2021-02-05 | 公開日 | 2022-03-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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7NG1
| Crystal structure of alpha Carbonic anhydrase from Schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]selenourea | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, GLYCEROL, ... | 著者 | Ferraroni, M, Angeli, A, Supuran, C.T. | 登録日 | 2021-02-08 | 公開日 | 2022-03-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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7O2S
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6YPW
| Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide | 分子名称: | 4-[[1-[(2~{S},3~{S},5~{R})-2-(hydroxymethyl)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]-1,2,3-triazol-4-yl]methoxy]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2020-04-16 | 公開日 | 2021-04-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors. J.Med.Chem., 64, 2021
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6G3V
| Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine | 分子名称: | Carbonic anhydrase 1, GLYCEROL, ZINC ION, ... | 著者 | Ferraroni, M, Supuran, C.T, Angeli, A. | 登録日 | 2018-03-26 | 公開日 | 2018-11-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases. ACS Med Chem Lett, 9, 2018
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6G3Q
| Crystal structure of human carbonic anhydrase II in complex with the inhibitor famotidine | 分子名称: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | 著者 | Ferraroni, M, Supuran, C.T, Angeli, A. | 登録日 | 2018-03-26 | 公開日 | 2018-11-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | 主引用文献 | Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases. ACS Med Chem Lett, 9, 2018
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7PLF
| Human Carbonic Anhydrase I in complex with clorsulon | 分子名称: | 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase 1, ZINC ION | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2021-08-31 | 公開日 | 2022-09-07 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.461 Å) | 主引用文献 | Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies. Acta Crystallogr D Struct Biol, 78, 2022
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7PRI
| Carbonic Anhydrase from Schistosoma Mansoni in complex with clorsulon | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase, ... | 著者 | Angeli, A, Ferraroni, M. | 登録日 | 2021-09-21 | 公開日 | 2022-10-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.679 Å) | 主引用文献 | Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies. Acta Crystallogr D Struct Biol, 78, 2022
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6T7H
| Crystal structure of Thrombin in complex with macrocycle N14-PR4-A | 分子名称: | (14S,17R)-14-(3-carbamimidamidopropyl)-3-(furan-2-ylmethyl)-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Angelini, A, Kumar, M.G, Heinis, C, Cendron, L. | 登録日 | 2019-10-22 | 公開日 | 2020-09-30 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Macrocycle synthesis strategy based on step-wise "adding and reacting" three components enables screening of large combinatorial libraries. Chem Sci, 11, 2020
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6Z48
| Crystal structure of Thrombin in complex with macrocycle X1vE | 分子名称: | 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide, SODIUM ION, Thrombin heavy chain, ... | 著者 | Angelini, A, Habeshian, S, Heinis, C, Cendron, L. | 登録日 | 2020-05-23 | 公開日 | 2022-06-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Synthesis and direct assay of large macrocycle diversities by combinatorial late-stage modification at picomole scale. Nat Commun, 13, 2022
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6XZE
| crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | 分子名称: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | 著者 | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | 登録日 | 2020-02-04 | 公開日 | 2020-09-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases. Int J Mol Sci, 21, 2020
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8EV1
| Dual Modulators | 分子名称: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | 著者 | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | 登録日 | 2022-10-19 | 公開日 | 2022-12-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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8EV2
| Dual Modulators | 分子名称: | (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide, Estrogen receptor, ... | 著者 | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | 登録日 | 2022-10-19 | 公開日 | 2022-12-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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6RHK
| The crystal structure of human carbonic anhydrase II in complex with 4-(3-benzylimidazolidine-1-carbonyl)benzenesulfonamide | 分子名称: | 4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Ferraroni, M, Angeli, A, Supuran, C.T. | 登録日 | 2019-04-22 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Sulfonamides incorporating piperazine bioisosteres as potent human carbonic anhydrase I, II, IV and IX inhibitors. Bioorg.Chem., 91, 2019
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6H37
| The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide | 分子名称: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | 著者 | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | 登録日 | 2018-07-17 | 公開日 | 2018-12-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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6H2Z
| The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | 分子名称: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | 登録日 | 2018-07-17 | 公開日 | 2018-12-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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6H33
| The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide. | 分子名称: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | 登録日 | 2018-07-17 | 公開日 | 2018-12-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety. Eur J Med Chem, 163, 2018
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