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5TT3
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BU of 5tt3 by Molmil
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with ethoxzolamide
分子名称: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ...
著者Modak, J.K, Roujeinikova, A.
登録日2016-11-01
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
4R5A
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BU of 4r5a by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
分子名称: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-08-20
公開日2014-10-15
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
5SZ0
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BU of 5sz0 by Molmil
Carbonic anhydrase II in complex with 4-(phenyl)-benzenesulfonamide
分子名称: 4-(phenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
4RUZ
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BU of 4ruz by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-ethoxybenzenesulfonamide
分子名称: 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Pinard, M.A, Mckenna, R.
登録日2014-11-23
公開日2015-04-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
5SZ5
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BU of 5sz5 by Molmil
Carbonic anhydrase IX-mimic in complex with 4-(2-methylphenyl)-benzenesulfonamide
分子名称: 4-(2-methylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.274 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
5SZ1
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BU of 5sz1 by Molmil
Carbonic anhydrase II in complex with 4-(2-methylphenyl)-benzenesulfonamide
分子名称: 4-(2-methylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R.
登録日2016-08-12
公開日2016-12-21
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
4RXY
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BU of 4rxy by Molmil
Crystal Structure of the Beta Carbonic Anhydrase psCA3 isolated from Pseudomonas aeruginosa
分子名称: Carbonic anhydrase, GLYCEROL, ZINC ION
著者Pinard, M.A, Mckenna, R.
登録日2014-12-12
公開日2015-06-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.901 Å)
主引用文献Structure and inhibition studies of a type II beta-carbonic anhydrase psCA3 from Pseudomonas aeruginosa.
Bioorg.Med.Chem., 23, 2015
4RH2
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BU of 4rh2 by Molmil
Crystal structure of human carbonic anhydrase II in complex with 2-(6-hydroxy-3-Oxo-3H-xanthen-9-yl)-5-{3-1-(4-sulfamoyl-phenyl)-1h-[1,2,3]triazol-4-ylmethyl-thioureido}-benzoic acid
分子名称: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M.
登録日2014-10-01
公開日2015-11-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献New classes of carbonic anhydrase inhibitors
to be published
4RIU
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BU of 4riu by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Saccharin-Based Inhibitor
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Mahon, B.P, McKenna, R.
登録日2014-10-07
公開日2015-02-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.651 Å)
主引用文献Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
4RIV
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BU of 4riv by Molmil
A Carbonic Anhydrase IX Mimic in Complex with Saccharin
分子名称: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-10-07
公開日2015-02-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.631 Å)
主引用文献Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
5TUO
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BU of 5tuo by Molmil
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor.
分子名称: 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Alpha-carbonic anhydrase, CHLORIDE ION, ...
著者Modak, J.K, Roujeinikova, A.
登録日2016-11-06
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
4PQ7
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BU of 4pq7 by Molmil
The crystal structure of the human carbonic anhydrase ii in complex with a sulfamide inhibitor
分子名称: 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene, Carbonic anhydrase 2, GLYCEROL, ...
著者Alterio, V, De Simone, G.
登録日2014-02-28
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors.
Biomed Res Int, 2014, 2014
4RUY
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BU of 4ruy by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-propoxybenzenesulfonamide
分子名称: 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Pinard, M.A, Mckenna, R.
登録日2014-11-23
公開日2015-04-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4RUX
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BU of 4rux by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-(allyloxy)benzenesulfonamide
分子名称: 4-(allyloxy)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Pinard, M.A, Mckenna, R.
登録日2014-11-23
公開日2015-04-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4R59
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BU of 4r59 by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
分子名称: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ...
著者Mahon, B.P, McKenna, R.
登録日2014-08-20
公開日2014-10-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4XE1
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BU of 4xe1 by Molmil
Human carbonic anhydrase II in complex with 6-SULFAMOYL-SACCHARIN
分子名称: 3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
著者Alterio, V, De Simone, G.
登録日2014-12-21
公開日2015-03-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献X-ray crystallographic and kinetic investigations of 6-sulfamoyl-saccharin as a carbonic anhydrase inhibitor.
Org.Biomol.Chem., 13, 2015
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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BU of 6wq5 by Molmil
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
6U4T
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BU of 6u4t by Molmil
Carbonic anhydrase 9 in complex with SB4197
分子名称: 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION
著者Murray, A.B, Lomelino, C.L, McKenna, R.
登録日2019-08-26
公開日2020-01-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.356 Å)
主引用文献"A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
6UFD
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BU of 6ufd by Molmil
Carbonic anhydrase 2 with inhibitor (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide (11g/D7)
分子名称: (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide, CHLORIDE ION, Carbonic anhydrase 2, ...
著者Peat, T.S.
登録日2019-09-24
公開日2020-08-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Discovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action.
J.Med.Chem., 63, 2020
6UGQ
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BU of 6ugq by Molmil
Human Carbonic Anhydrase IX-mimic complexed with SB4-206
分子名称: 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase IX-mimic, ZINC ION
著者Murray, A.B, Lomelino, C.L, McKenna, R.
登録日2019-09-26
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.305 Å)
主引用文献"A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
6UFC
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BU of 6ufc by Molmil
Carbonic anhydrase 2 with inhibitor (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (11d/D4)
分子名称: (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Peat, T.S.
登録日2019-09-24
公開日2020-08-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.325 Å)
主引用文献Discovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action.
J.Med.Chem., 63, 2020
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
6UH0
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BU of 6uh0 by Molmil
Human Carbonic Anhydrase 2 in complex with SB4-202
分子名称: 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION
著者Murray, A.B, Lomelino, C.L, McKenna, R.
登録日2019-09-26
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.306 Å)
主引用文献"A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020

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件を2024-10-16に公開中

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