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6D1M
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BU of 6d1m by Molmil
Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects
Descriptor: 4-(cyclohexylselanyl)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 (1.21 Å)
Cite:Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects.
Eur J Med Chem, 154, 2018
6C7X
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BU of 6c7x by Molmil
Carbonic anhydrase 2 in complex with 2-chloro-5'-O-sulfamoyladenosine
Descriptor: 2-chloro-5'-O-sulfamoyladenosine, Carbonic anhydrase 2, SODIUM ION, ...
Authors:Peat, T.S, Mujumdar, P, Poulsen, S.A.
Deposit date:2018-01-23
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Synthesis, structure and bioactivity of primary sulfamate-containing natural products.
Bioorg. Med. Chem. Lett., 28, 2018
6CEH
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BU of 6ceh by Molmil
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
6CA2
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BU of 6ca2 by Molmil
ENGINEERING THE HYDROPHOBIC POCKET OF CARBONIC ANHYDRASE II
Descriptor: CARBONIC ANHYDRASE II, MERCURY (II) ION, ZINC ION
Authors:Alexander, R.S, Christianson, D.W.
Deposit date:1991-07-09
Release date:1992-07-15
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Engineering the hydrophobic pocket of carbonic anhydrase II.
Biochemistry, 30, 1991
6C7W
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BU of 6c7w by Molmil
Carbonic anhydrase 2 in complex with [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE inhibitor
Descriptor: Carbonic anhydrase 2, SODIUM ION, ZINC ION, ...
Authors:Peat, T.S, Mujumdar, P, Poulsen, S.A.
Deposit date:2018-01-23
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Synthesis, structure and bioactivity of primary sulfamate-containing natural products.
Bioorg. Med. Chem. Lett., 28, 2018
6CJV
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BU of 6cjv by Molmil
Carbonic anhydrase IX-mimic in complex with sucralose
Descriptor: 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION
Authors:Lomelino, C.L, Murray, A.B, McKenna, R.
Deposit date:2018-02-26
Release date:2018-08-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.547 Å)
Cite:Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose.
ACS Med Chem Lett, 9, 2018
6EBE
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BU of 6ebe by Molmil
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
6EQU
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BU of 6equ by Molmil
X-Ray crystal structure of the human carbonic anhydrase II adduct with a membrane-impermeant inhibitor
Descriptor: 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Alterio, V, De Simone, G, Esposito, D.
Deposit date:2017-10-15
Release date:2017-12-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the human carbonic anhydrase II adduct with 1-(4-sulfamoylphenyl-ethyl)-2,4,6-triphenylpyridinium perchlorate, a membrane-impermeant, isoform selective inhibitor.
J Enzyme Inhib Med Chem, 33, 2018
6EEA
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BU of 6eea by Molmil
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
6EDA
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BU of 6eda by Molmil
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
6EEH
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BU of 6eeh by Molmil
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
6EEO
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BU of 6eeo by Molmil
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
6E91
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BU of 6e91 by Molmil
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
6ECZ
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BU of 6ecz by Molmil
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:2018-08-08
Release date:2018-11-28
Last modified:2024-05-01
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
6E92
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BU of 6e92 by Molmil
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
4MDL
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BU of 4mdl by Molmil
Meta Carborane Carbonic Anhydrase Inhibitor
Descriptor: 1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Brynda, J, Mader, P, Rezacova, P, Cigler, P.
Deposit date:2013-08-23
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.516 Å)
Cite:Carborane-based carbonic anhydrase inhibitors.
Angew.Chem.Int.Ed.Engl., 52, 2013
4M2W
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BU of 4m2w by Molmil
Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide
Descriptor: (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, McKenna, R.
Deposit date:2013-08-05
Release date:2013-11-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.658 Å)
Cite:Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
4MLT
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BU of 4mlt by Molmil
Structure of a monodentate 3-hydroxy-4H-pyran-4-thione ligand bound to hCAII
Descriptor: 3-hydroxy-2-methyl-4H-pyran-4-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2013-09-06
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.
J.Am.Chem.Soc., 136, 2014
4LP6
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BU of 4lp6 by Molmil
Crystal Structure of Human Carbonic Anhydrase II in complex with a quinoline oligoamide foldamer
Descriptor: 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid, Carbonic anhydrase 2, ZINC ION
Authors:Buratto, J, Granier, T, Langlois D'estaintot, B, Huc, I, Gallois, B.
Deposit date:2013-07-15
Release date:2013-10-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure of a complex formed by a protein and a helical aromatic oligoamide foldamer at 2.1 angstrom resolution.
Angew.Chem.Int.Ed.Engl., 53, 2014
4MDG
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BU of 4mdg by Molmil
Closo Carborane Carbonic Anhydrase Inhibitor
Descriptor: 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, Carbonic anhydrase 2, ZINC ION
Authors:Brynda, J, Mader, P, Rezacova, P.
Deposit date:2013-08-22
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Carborane-based carbonic anhydrase inhibitors.
Angew.Chem.Int.Ed.Engl., 52, 2013
4LU3
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BU of 4lu3 by Molmil
The crystal structure of the human carbonic anhydrase XIV
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 14, GLYCEROL, ...
Authors:Alterio, V, De Simone, G, Monti, S.M.
Deposit date:2013-07-24
Release date:2014-01-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:The structural comparison between membrane-associated human carbonic anhydrases provides insights into drug design of selective inhibitors.
Biopolymers, 101, 2014
4M2V
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BU of 4m2v by Molmil
Genetically engineered Carbonic Anhydrase IX in complex with Brinzolamide
Descriptor: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R.
Deposit date:2013-08-05
Release date:2013-11-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.718 Å)
Cite:Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
4MDM
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BU of 4mdm by Molmil
Nido-Carborane Carbonic Anhydrase Inhibitor
Descriptor: 7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane, Carbonic anhydrase 2, ZINC ION
Authors:Brynda, J, Mader, P, Rezacova, P, Cigler, P, Gruner, B.
Deposit date:2013-08-23
Release date:2014-01-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Carborane-based carbonic anhydrase inhibitors.
Angew.Chem.Int.Ed.Engl., 52, 2013
7JO3
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BU of 7jo3 by Molmil
Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pivalamide
Descriptor: 2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Andring, J.T, McKenna, R.
Deposit date:2020-08-05
Release date:2020-11-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.454 Å)
Cite:Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone.
J.Med.Chem., 63, 2020
4M2R
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BU of 4m2r by Molmil
Human Carbonic Anhydrase II in complex with Brinzolamide
Descriptor: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R.
Deposit date:2013-08-05
Release date:2013-11-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.993 Å)
Cite:Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013

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