6QN2
 
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6QNG
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6QN0
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6QN6
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6QN5
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6QNL
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6R6F
 | | Crystal structure of human carbonic anhydrase isozyme II with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | | Descriptor: | 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-03-27 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Eur.J.Med.Chem., 185, 2020
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6EEA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-13 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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5E2N
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, CITRIC ACID, ... | | Authors: | Manakova, E, Smirnov, A, Grazulis, S. | | Deposit date: | 2015-10-01 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
ChemMedChem, 12, 2017
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6EEH
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-14 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.629 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EEO
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-15 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EDA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-09 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6E92
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2845 | | Descriptor: | 6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-31 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.772 Å) | | Cite: | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.
J. Med. Chem., 62, 2019
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5EIJ
 | | Carbonic Anhydrase II in complex with Sulfonamide Inhibitor | | Descriptor: | 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | | Deposit date: | 2015-10-29 | | Release date: | 2016-11-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Kinetic and X-ray crystallographic investigations on carbonic anhydrase isoforms I, II, IX and XII of a thioureido analog of SLC-0111.
Bioorg. Med. Chem., 24, 2016
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5EZT
 | | Peracetylated Bovine Carbonic Anhydrase II | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Whitesides, G.M, Kang, K, Choi, J.-M, Fox, J.M. | | Deposit date: | 2015-11-26 | | Release date: | 2016-07-20 | | Last modified: | 2016-07-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Acetylation of Surface Lysine Groups of a Protein Alters the Organization and Composition of Its Crystal Contacts.
J.Phys.Chem.B, 120, 2016
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6E8X
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 140 | | Descriptor: | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-31 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.
J. Med. Chem., 62, 2019
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6E8P
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 49 | | Descriptor: | (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate, Carbonic anhydrase 2, ZINC ION | | Authors: | Andring, J.T, Mckenna, R. | | Deposit date: | 2018-07-30 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.
J. Med. Chem., 62, 2019
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6F3B
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor | | Descriptor: | 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M. | | Deposit date: | 2017-11-28 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J. Med. Chem., 61, 2018
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6FAG
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor | | Descriptor: | 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2017-12-15 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J.Med.Chem., 61, 2018
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5G0C
 | | An unusual natural product primary sulfonamide: synthesis, carbonic anhydrase inhibition and protein x-ray structure of Psammaplin C | | Descriptor: | CARBONIC ANHYDRASE 2, ETHANOL, SODIUM ION, ... | | Authors: | Mujumdar, P, Supuran, C.T, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2016-03-17 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | An Unusual Natural Product Primary Sulfonamide: Synthesis, Carbonic Anhydrase Inhibition and Protein X-Ray Structures of Psammaplin C.
J.Med.Chem., 59, 2016
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5FNL
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | (~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-11-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5FNG
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(4-chlorophenyl)methyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene, CARBONIC ANHYDRASE 2, ZINC ION | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-11-15 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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5FL6
 | | Three dimensional structure of human carbonic anhydrase IX in complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide | | Descriptor: | 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide, ACETIC ACID, CARBONIC ANHYDRASE IX, ... | | Authors: | Leitans, J, Tars, K, Zalubovskis, R. | | Deposit date: | 2015-10-21 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An Efficient Expression and Crystallization System of the Cancer Asociated Carbonic Anhydrase Isoform Ix.
J.Med.Chem., 58, 2015
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6EVR
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-(4 acetyl-3-benzylpiperazine-1 carbonyl)benzene-1-sulfonamide inhibitor | | Descriptor: | 4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | | Deposit date: | 2017-11-02 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
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6EX1
 | | Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3 benzyl-4-(4-sulfamoylbenzoyl)piperazine -1-carbonyl]benzene-1-sulfonamide inhibitor | | Descriptor: | 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Chiapponi, D, Chiaramonte, N. | | Deposit date: | 2017-11-07 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 2-Benzylpiperazine: A new scaffold for potent human carbonic anhydrase inhibitors. Synthesis, enzyme inhibition, enantioselectivity, computational and crystallographic studies and in vivo activity for a new class of intraocular pressure lowering agents.
Eur J Med Chem, 151, 2018
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