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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.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-06
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献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
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.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-13
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献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.
分子名称: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-09
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.879 Å)
主引用文献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.
分子名称: 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-14
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.629 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6EEO
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BU of 6eeo by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-15
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.719 Å)
主引用文献4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
6ECZ
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BU of 6ecz by Molmil
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
分子名称: 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, Carbonic anhydrase 2, ZINC ION
著者Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P.
登録日2018-08-08
公開日2018-11-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献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
7PNL
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BU of 7pnl by Molmil
Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine
分子名称: 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide, G-guadruplex DNA (23-mer), POTASSIUM ION
著者Bazzicalupi, C, Gratteri, P, Petreni, A, Nocentini, A.
登録日2021-09-07
公開日2022-09-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine
To Be Published
6B5A
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BU of 6b5a by Molmil
Carbonic anhydrase IX-mimic in complex with nitrogenous base-bearing benezenesulfonamide
分子名称: 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, ZINC ION
著者Lomelino, C.L, McKenna, R.M.
登録日2017-09-28
公開日2018-09-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.622 Å)
主引用文献Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases.
ACS Med Chem Lett, 8, 2017
6B59
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BU of 6b59 by Molmil
Carbonic anhydrase II in complex with nitrogenous base-bearing benezenesulfonamide
分子名称: 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Lomelino, C.L, McKenna, R.M.
登録日2017-09-28
公開日2018-09-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.638 Å)
主引用文献Discovery of New Sulfonamide Carbonic Anhydrase IX Inhibitors Incorporating Nitrogenous Bases.
ACS Med Chem Lett, 8, 2017
8CR0
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BU of 8cr0 by Molmil
Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor
分子名称: 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Alterio, V, De Simone, G, Esposito, D.
登録日2023-03-07
公開日2023-06-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography.
J.Med.Chem., 66, 2023
6SDT
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BU of 6sdt by Molmil
HUMAN CARBONIC ANHYDRASE VII IN COMPLEX WITH A SULFONAMIDE INHIBITOR
分子名称: Carbonic anhydrase 7, ZINC ION, phenyl-(4-sulfamoylphenoxy)phosphinic acid
著者Alterio, V, De Simone, G, Esposito, D.
登録日2019-07-29
公開日2020-06-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 63, 2020
6SDS
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BU of 6sds by Molmil
HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A SULFONAMIDE INHIBITOR
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
著者Alterio, V, De Simone, G, Esposito, D.
登録日2019-07-29
公開日2020-06-10
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy.
J.Med.Chem., 63, 2020
5LJQ
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BU of 5ljq by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide inhibitor
分子名称: 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.
登録日2016-07-19
公開日2017-06-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献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
5LJT
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BU of 5ljt by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-((1-phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide inhibitor
分子名称: 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.
登録日2016-07-19
公開日2017-06-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献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
5WLU
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BU of 5wlu by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic Anhydrase IX-mimic, ZINC ION
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5WLV
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BU of 5wlv by Molmil
Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
5WLR
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BU of 5wlr by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic Anhydrase IX-mimic, GLYCEROL, ...
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
5WLT
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BU of 5wlt by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
7A6V
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BU of 7a6v by Molmil
Human Carbonic Anhydrase II in complex with 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
分子名称: 4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2020-08-26
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Calixarenes Incorporating Sulfonamide Moieties: Versatile Ligands for Carbonic Anhydrases Inhibition.
Chemistry, 28, 2022
7ZW9
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BU of 7zw9 by Molmil
Crystal structure of a gamma-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei
分子名称: BETA-MERCAPTOETHANOL, Bacterial transferase hexapeptide family protein, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2022-05-19
公開日2022-09-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Biochemical, structural, and computational studies of a gamma-carbonic anhydrase from the pathogenic bacterium Burkholderia pseudomallei.
Comput Struct Biotechnol J, 20, 2022
7QSI
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BU of 7qsi by Molmil
human Carbonic Anhydrase II in complex with indoline-1-sulfonamide
分子名称: 2,3-dihydroindole-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2022-01-13
公開日2023-01-25
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.304 Å)
主引用文献Diversely substituted sulfamides for fragment-based drug discovery of carbonic anhydrase inhibitors: synthesis and inhibitory profile.
J Enzyme Inhib Med Chem, 37, 2022
6HWZ
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BU of 6hwz by Molmil
Selenols: a new class of Carbonic Anhydrase inhibitors
分子名称: Carbonic anhydrase 1, ZINC ION, benzeneselenol
著者Angeli, A, Ferraroni, M.
登録日2018-10-15
公開日2018-12-26
最終更新日2019-01-23
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Selenols: a new class of carbonic anhydrase inhibitors.
Chem. Commun. (Camb.), 55, 2019
7SV8
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BU of 7sv8 by Molmil
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.388 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SV1
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BU of 7sv1 by Molmil
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.559 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SUW
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BU of 7suw by Molmil
Carbonic Anhydrase IX-mimic with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
著者McKenna, R, Combs, J.E.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.456 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022

 

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