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6CEH
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Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology
分子名称: 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T.
登録日2018-02-11
公開日2018-05-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology.
ACS Med Chem Lett, 9, 2018
6F3B
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BU of 6f3b by Molmil
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor
分子名称: 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, ACETATE ION, Carbonic anhydrase 1, ...
著者Ferraroni, M, Supuran, C.T, Chiapponi, D, Bozdag, M.
登録日2017-11-28
公開日2018-10-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献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
6FJI
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BU of 6fji by Molmil
Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (apo).
分子名称: Carbonic anhydrase 2, ZINC ION
著者Fisher, S.Z.
登録日2018-01-22
公開日2019-02-06
最終更新日2024-05-01
実験手法NEUTRON DIFFRACTION (1.6 Å), X-RAY DIFFRACTION
主引用文献Using neutron crystallography to elucidate the basis of selective inhibition of carbonic anhydrase by saccharin and a derivative.
J. Struct. Biol., 205, 2019
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
分子名称: 4-(cyclohexylselanyl)benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Peat, T.S, Angeli, A, di Cesare Mannelli, L, Micheli, L, Ghelardini, C, Supuran, C.T.
登録日2018-04-12
公開日2018-06-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects.
Eur J Med Chem, 154, 2018
6G5U
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BU of 6g5u by Molmil
Crystal structure of human carbonic anhydrase isozyme XIII with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide
分子名称: 1,2-ETHANEDIOL, CITRIC ACID, Carbonic anhydrase 13, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2018-03-30
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Eur J Med Chem, 156, 2018
6G6T
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BU of 6g6t by Molmil
Crystal structure of human carbonic anhydrase isozyme II with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide
分子名称: BICINE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2018-04-03
公開日2019-03-13
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Eur J Med Chem, 156, 2018
5MSA
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BU of 5msa by Molmil
Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, CITRIC ACID, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2017-01-02
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal structure of human carbonic anhydrase isozyme XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide
To be published
5NEE
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BU of 5nee by Molmil
Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide
分子名称: 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T, Krasavin, M.
登録日2017-03-10
公開日2017-12-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献1,3-Oxazole-based selective picomolar inhibitors of cytosolic human carbonic anhydrase II alleviate ocular hypertension in rabbits: Potency is supported by X-ray crystallography of two leads.
Bioorg. Med. Chem., 25, 2017
6WQ4
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BU of 6wq4 by Molmil
Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ5
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Carbonic Anhydrase II Complexed 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~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.304 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ9
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BU of 6wq9 by Molmil
Carbonic Anhydrase II 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, GLYCEROL, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.305 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
5NYA
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BU of 5nya by Molmil
Carbonic Anhydrase II Inhibitor RA13
分子名称: Carbonic anhydrase 2, GLUTARIC ACID, ZINC ION, ...
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-11
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NY6
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BU of 5ny6 by Molmil
Carbonic Anhydrase II Inhibitor RA12
分子名称: 4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, 4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, Carbonic anhydrase 2, ...
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-11
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NXG
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BU of 5nxg by Molmil
Carbonic Anhydrase II Inhibitor RA1
分子名称: 2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-10
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NXP
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BU of 5nxp by Molmil
Carbonic Anhydrase II Inhibitor RA7
分子名称: 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-10
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NXW
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Carbonic Anhydrase II Inhibitor RA9
分子名称: 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-11
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
6WQ8
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BU of 6wq8 by Molmil
Carbonic Anhydrase II 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, GLYCEROL, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.405 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WKA
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BU of 6wka by Molmil
human carbonic anhydrase II bound to an inhibitor modified with azidothymidine
分子名称: 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine, Carbonic anhydrase 2, ZINC ION
著者Peat, T.S.
登録日2020-04-15
公開日2021-02-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献Azidothymidine "Clicked" into 1,2,3-Triazoles: First Report on Carbonic Anhydrase-Telomerase Dual-Hybrid Inhibitors.
J.Med.Chem., 63, 2020
5OHH
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BU of 5ohh by Molmil
Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2017-07-17
公開日2018-08-08
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
5O07
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BU of 5o07 by Molmil
The crystal structure of the human carbonic anhydrase II in complex with a nitroimidazole sulfamate inhibitor
分子名称: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, De Simone, G, Esposito, D.
登録日2017-05-16
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.
J Enzyme Inhib Med Chem, 32, 2017
5OGN
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BU of 5ogn by Molmil
Metalacarborane inhibitors of Carbonic Anhydrase IX
分子名称: Carbonic anhydrase 2, ZINC ION, cobaltcarborane
著者Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V.
登録日2017-07-13
公開日2018-08-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
5N0E
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BU of 5n0e by Molmil
Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
5N1R
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BU of 5n1r by Molmil
Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4'-Pyrazol-1-ylmethyl-biphenyl-4-sulfonamide
分子名称: 4-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T, Scozzafava, A, Carta, F.
登録日2017-02-06
公開日2017-12-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Sulfonamide carbonic anhydrase inhibitors: Zinc coordination and tail effects influence inhibitory efficacy and selectivity for different isoforms
Inorg.Chim.Acta., 470, 2018
6XXT
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BU of 6xxt by Molmil
The crystal structure of hCA II in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
分子名称: 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Di Fiore, A, De Simone, G.
登録日2020-01-28
公開日2020-06-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms.
Acs Med.Chem.Lett., 11, 2020
5MJN
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Three dimensional structure of human carbonic anhydrase II in complex with 5-[(4Chlorobenzyl)sulfanyl]thiophene-2-sulfonamide
分子名称: 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Leitans, J, Tars, K.
登録日2016-12-01
公開日2017-12-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations.
Bioorg. Med. Chem., 25, 2017

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件を2024-06-26に公開中

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