6Y00
| crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide | Descriptor: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | Deposit date: | 2020-02-05 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases. Int J Mol Sci, 21, 2020
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6XZO
| Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)amino)ethyl)ureido) benzenesulfonamide | Descriptor: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION | Authors: | Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C. | Deposit date: | 2020-02-05 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases. Int J Mol Sci, 21, 2020
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6I0L
| Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells. Eur.J.Med.Chem., 182, 2019
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6VKG
| Human carbonic anhydrase IX mimic with Epacadostat bound | Descriptor: | N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, SULFATE ION, ZINC ION, ... | Authors: | Peat, T.S, Carta, F, Supuran, C.T. | Deposit date: | 2020-01-20 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | X-ray crystallography of Epacadostat in adduct with Carbonic Anhydrase IX. Bioorg.Chem., 97, 2020
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6I0J
| Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor | Descriptor: | ACETATE ION, Carbonic anhydrase 1, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells. Eur.J.Med.Chem., 182, 2019
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2ABE
| Carbonic anhydrase activators: X-ray crystal structure of the adduct of human isozyme II with L-histidine as a platform for the design of stronger activators | Descriptor: | Carbonic anhydrase II, HISTIDINE, MERCURY (II) ION, ... | Authors: | Temperini, C, Scozzafava, A, Puccetti, L, Supuran, C.T. | Deposit date: | 2005-07-15 | Release date: | 2005-10-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbonic anhydrase activators: X-ray crystal structure of the adduct of human isozyme II with l-histidine as a platform for the design of stronger activators. Bioorg.Med.Chem.Lett., 15, 2005
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6IC2
| Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII | Descriptor: | Carbonic anhydrase 2, N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, ZINC ION | Authors: | Angeli, A, Ferraroni, M, Supuran, C.T, Carta, F. | Deposit date: | 2018-12-01 | Release date: | 2019-05-15 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Polypharmacology of epacadostat: a potent and selective inhibitor of the tumor associated carbonic anhydrases IX and XII. Chem.Commun.(Camb.), 55, 2019
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5LJT
| Crystal structure of human carbonic anhydrase II in complex with the 4-((1-phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide inhibitor | Descriptor: | 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C. | Deposit date: | 2016-07-19 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations. J. Med. Chem., 59, 2016
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2AW1
| Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II "selective" inhibitor Celecoxib | Descriptor: | 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase II, ... | Authors: | Di Fiore, A, Pedone, C, D'Ambrosio, K, Scozzafava, A, De Simone, G, Supuran, C.T. | Deposit date: | 2005-08-31 | Release date: | 2006-07-04 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Carbonic anhydrase inhibitors: Valdecoxib binds to a different active site region of the human isoform II as compared to the structurally related cyclooxygenase II Bioorg.Med.Chem.Lett., 16, 2006
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5LJQ
| Crystal structure of human carbonic anhydrase II in complex with the 4-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide inhibitor | Descriptor: | 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C. | Deposit date: | 2016-07-19 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations. J. Med. Chem., 59, 2016
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2EZ7
| Carbonic anhydrase activators. Activation of isozymes I, II, IV, VA, VII and XIV with L- and D-histidine and crystallographic analysis of their adducts with isoform II: engineering proton transfer processes within the active site of an enzyme | Descriptor: | Carbonic anhydrase 2, D-HISTIDINE, MERCURY (II) ION, ... | Authors: | Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T. | Deposit date: | 2005-11-10 | Release date: | 2006-07-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbonic Anhydrase Activators. Activation of Isozymes I, II, IV, VA, VII, and XIV with L- and D-Histidine and Crystallographic Analysis of Their Adducts with Isoform II: Engineering Proton-Transfer Processes within the Active Site of an Enzyme. Chemistry, 12, 2006
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2FMG
| Carbonic anhydrase activators. Activation of isoforms I, II, IV, VA, VII and XIV with L- and D- phenylalanine and crystallographic analysis of their adducts with isozyme II: sterospecific recognition within the active site of an enzyme and its consequences for the drug design, structure with L-phenylalanine | Descriptor: | Carbonic anhydrase 2, MERCURY (II) ION, PHENYLALANINE, ... | Authors: | Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T. | Deposit date: | 2006-01-09 | Release date: | 2006-05-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic Anhydrase Activators. Activation of Isoforms I, II, IV, VA, VII, and XIV with l- and d-Phenylalanine and Crystallographic Analysis of Their Adducts with Isozyme II: Stereospecific Recognition within the Active Site of an Enzyme and Its Consequences for the Drug Design. J.Med.Chem., 49, 2006
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2FMZ
| Carbonic anhydrase activators. Activation of isoforms I, II, IV, VA, VII and XIV with L- and D- phenylalanine, structure with D-Phenylalanine. | Descriptor: | Carbonic anhydrase 2, D-PHENYLALANINE, MERCURY (II) ION, ... | Authors: | Temperini, C, Scozzafava, A, Vullo, D, Supuran, C.T. | Deposit date: | 2006-01-10 | Release date: | 2006-05-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Carbonic Anhydrase Activators. Activation of Isoforms I, II, IV, VA, VII, and XIV with l- and d-Phenylalanine and Crystallographic Analysis of Their Adducts with Isozyme II: Stereospecific Recognition within the Active Site of an Enzyme and Its Consequences for the Drug Design. J.Med.Chem., 49, 2006
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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 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, GLYCEROL, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2021-02-08 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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7BM4
| Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulphamoylphenyl)selenourea | Descriptor: | 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea, 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2021-01-19 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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3BL0
| Carbonic anhydrase inhibitors. Interaction of 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | Descriptor: | 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Temperini, C, Supuran, C.T, Blackburn, G.M. | Deposit date: | 2007-12-10 | Release date: | 2008-01-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Carbonic anhydrase inhibitors. Interaction of 2-N,N-dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 18, 2008
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3BL1
| Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited old leads for new applications | Descriptor: | 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Cecchi, A, Supuran, C.T. | Deposit date: | 2007-12-10 | Release date: | 2008-07-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Carbonic anhydrase inhibitors. Interaction of indapamide and related diuretics with 12 mammalian isozymes and X-ray crystallographic studies for the indapamide-isozyme II adduct. Bioorg.Med.Chem.Lett., 18, 2008
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3B4F
| Carbonic anhydrase inhibitors. Interaction of 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide with twelve mammalian isoforms: kinetic and X-Ray crystallographic studies | Descriptor: | 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Guzel, o, Temperini, c, Innocenti, a, Scozzafava, A, Salman, a, Supuran, c.t. | Deposit date: | 2007-10-24 | Release date: | 2008-01-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Carbonic anhydrase inhibitors. Interaction of 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide with 12 mammalian isoforms: kinetic and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 18, 2008
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2FW4
| Carbonic anhydrase activators. The first X-ray crystallographic study of an activator of isoform I, structure with L-histidine. | Descriptor: | Carbonic anhydrase 1, HISTIDINE, ZINC ION | Authors: | Temperini, C, Scozzafava, A, Supuran, C.T. | Deposit date: | 2006-02-01 | Release date: | 2006-08-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbonic anhydrase activators: The first X-ray crystallographic study of an adduct of isoform I. Bioorg.Med.Chem.Lett., 16, 2006
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5BNL
| Deciphering the Mechanism of Carbonic Anhydrase Inhibition with Coumarins and Thiocoumarins | Descriptor: | (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Maresca, A, Pochet, L, Masereel, B, Scozzafava, A, Supuran, C.T. | Deposit date: | 2015-05-26 | Release date: | 2015-07-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Deciphering the mechanism of carbonic anhydrase inhibition with coumarins and thiocoumarins. J.Med.Chem., 53, 2010
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2HL4
| Crystal structure analysis of human carbonic anhydrase II in complex with a benzenesulfonamide derivative | Descriptor: | CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Di Fiore, A, Supuran, C.T, Winum, J.-Y, Montero, J.-L, Pedone, C, Scozzafava, A, De Simone, G. | Deposit date: | 2006-07-06 | Release date: | 2007-05-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Carbonic anhydrase inhibitors: binding of an antiglaucoma glycosyl-sulfanilamide derivative to human isoform II and its consequences for the drug design of enzyme inhibitors incorporating sugar moieties Bioorg.Med.Chem.Lett., 17, 2007
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7NEX
| Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea | Descriptor: | 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, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2021-02-05 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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2IT4
| X ray structure of the complex between Carbonic Anhydrase I and the phosphonate antiviral drug foscarnet | Descriptor: | Carbonic anhydrase 1, PHOSPHONOFORMIC ACID, ZINC ION | Authors: | Temperini, C, Innocenti, A, Guerri, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2006-10-19 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Phosph(on)ate as a zinc-binding group in metalloenzyme inhibitors: X-ray crystal structure of the antiviral drug foscarnet complexed to human carbonic anhydrase I. Bioorg.Med.Chem.Lett., 17, 2007
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6CEH
| Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology | Descriptor: | 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T. | Deposit date: | 2018-02-11 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology. ACS Med Chem Lett, 9, 2018
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6D1L
| Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects | Descriptor: | 4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Micheli, L, Ghelardini, C, Supuran, C.T. | Deposit date: | 2018-04-12 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects. Eur J Med Chem, 154, 2018
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