6D2N
 
 | | Beta Carbonic anhydrase in complex with a sulfonamide anion | | Descriptor: | Carbonic anhydrase, ZINC ION, sulfuric diamide | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6D2O
 | | Beta Carbonic anhydrase in complex with 4-methylimidazole | | Descriptor: | 4-METHYLIMIDAZOLE, Carbonic anhydrase, ZINC ION | | Authors: | Murray, A, Aggarwal, M, Pinard, M, McKenna, R. | | Deposit date: | 2018-04-13 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
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6EBE
 | | 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: | 2018-08-06 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 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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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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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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6E91
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484 | | Descriptor: | 7-methoxy-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 (1.8 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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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: | 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-14 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.629 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EEO
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-15 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6ECZ
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, 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: | 2018-08-08 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.21 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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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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3MNA
 | | The crystal structure of human carbonic anhydrase Ii in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-21 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
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3MMF
 | | Crystal structure of human carbonic anhydrase II in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor | | Descriptor: | 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-19 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
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3ML2
 | | Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor | | Descriptor: | 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-04-16 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations.
Bioorg.Med.Chem., 18, 2010
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3N2P
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-18 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.648 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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3MZC
 | | Human carbonic ahydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R. | | Deposit date: | 2010-05-12 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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3N3J
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-20 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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3N4B
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-21 | | Release date: | 2011-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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3N0N
 | | Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor | | Descriptor: | 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R. | | Deposit date: | 2010-05-14 | | Release date: | 2011-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
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3OTZ
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3OY0
 | | Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-YLAMINO)-3-METHOXYPHENYL)PIPERIDIN-4-OL | | Descriptor: | (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, R. | | Deposit date: | 2010-09-22 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
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3P58
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3OYQ
 | | Structure of Human Carbonic Anhydrase II complexed with 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE | | Descriptor: | (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, R. | | Deposit date: | 2010-09-23 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
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3P5A
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