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4KUV
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BU of 4kuv by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(4-chlorophenylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献New classes of carbonic anhydrase inhibitors
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
5W8B
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BU of 5w8b by Molmil
Carbonic anhydrase II in complex with activating histamine pyridinium derivative
分子名称: 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium, Carbonic anhydrase 2, GLYCEROL, ...
著者Bhatt, A, Ilies, M, McKenna, R.
登録日2017-06-21
公開日2018-05-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.601 Å)
主引用文献Crystal Structure of Carbonic Anhydrase II in Complex with an Activating Ligand: Implications in Neuronal Function.
Mol. Neurobiol., 55, 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
4KUY
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BU of 4kuy by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(o-tolylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献New classes of carbonic anhydrase inhibitors
to be published
4LU3
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BU of 4lu3 by Molmil
The crystal structure of the human carbonic anhydrase XIV
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 14, GLYCEROL, ...
著者Alterio, V, De Simone, G, Monti, S.M.
登録日2013-07-24
公開日2014-01-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The structural comparison between membrane-associated human carbonic anhydrases provides insights into drug design of selective inhibitors.
Biopolymers, 101, 2014
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
5CJF
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BU of 5cjf by Molmil
The crystal structure of the human carbonic anhydrase XIV in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor.
分子名称: 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 14, GLYCEROL, ...
著者Alterio, V, De Simone, G.
登録日2015-07-14
公開日2015-11-04
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors.
J.Med.Chem., 58, 2015
7PLF
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BU of 7plf by Molmil
Human Carbonic Anhydrase I in complex with clorsulon
分子名称: 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase 1, ZINC ION
著者Angeli, A, Ferraroni, M.
登録日2021-08-31
公開日2022-09-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.461 Å)
主引用文献Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies.
Acta Crystallogr D Struct Biol, 78, 2022
7PRI
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BU of 7pri by Molmil
Carbonic Anhydrase from Schistosoma Mansoni in complex with clorsulon
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide, Carbonic anhydrase, ...
著者Angeli, A, Ferraroni, M.
登録日2021-09-21
公開日2022-10-05
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.679 Å)
主引用文献Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies.
Acta Crystallogr D Struct Biol, 78, 2022
5CLU
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BU of 5clu by Molmil
THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH A SACCHARINE DERIVATIVE
分子名称: (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid, Carbonic anhydrase 2, GLYCEROL, ...
著者D'Ambrosio, K, De Simone, G.
登録日2015-07-16
公開日2015-11-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases.
Chemistry, 22, 2016
7QNV
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BU of 7qnv by Molmil
human carbonic anhydrase II bound to 3-methylbenzoselenoate
分子名称: 3-methylbenzoselenoate, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2021-12-22
公開日2023-01-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.278 Å)
主引用文献Benzoselenoates: A novel class of carbonic anhydrase inhibitors.
Bioorg.Chem., 122, 2022
7QOB
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BU of 7qob by Molmil
Human Carbonic Anhydrase I in complex with benzoselenoate
分子名称: Carbonic anhydrase 1, ZINC ION, benzoselenoate
著者Angeli, A, Ferraroni, M.
登録日2021-12-23
公開日2023-01-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Benzoselenoates: A novel class of carbonic anhydrase inhibitors.
Bioorg.Chem., 122, 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
5E2R
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BU of 5e2r by Molmil
The crystal structure of the human carbonic anhydrase II in complex with a 1,1'-biphenyl-4-sulfonamide inhibitor
分子名称: 4'-(4-aminobenzoyl)biphenyl-4-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Alterio, V, De Simone, G.
登録日2015-10-01
公開日2015-11-04
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of 1,1'-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors.
J.Med.Chem., 58, 2015
7RNZ
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BU of 7rnz by Molmil
Carbonic Anhydrase II in complex with 4-ureido benzenesulfonamide derivative
分子名称: 4-[(methylcarbamoyl)amino]benzene-1-sulfonamide, AZIDE ION, Carbonic anhydrase 2, ...
著者Combs, J, McKenna, R.
登録日2021-07-30
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
7RNY
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BU of 7rny by Molmil
Carbonic Anhydrase II in complex with 3-ureido benzenesulfonamide derivative
分子名称: 3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Combs, J, McKenna, R.
登録日2021-07-30
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
7QBH
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BU of 7qbh by Molmil
Selenocarbamates as a novel prodrug-based approach towards Carbonic Anhydrase inhibition (hCA II)
分子名称: Carbonic anhydrase 2, ZINC ION, phenylmethaneselenol
著者Angeli, A, Ferraroni, M.
登録日2021-11-19
公開日2022-03-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.223 Å)
主引用文献Selenocarbamates As a Prodrug-Based Approach to Carbonic Anhydrase Inhibition.
Chemmedchem, 17, 2022
7QZX
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BU of 7qzx by Molmil
Human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide
分子名称: 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2022-02-01
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
7R1X
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BU of 7r1x by Molmil
human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
分子名称: 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2022-02-03
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
5AML
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BU of 5aml by Molmil
Three dimensional structure of human carbonic anhydrase II in complex with 2-(But-2-yn-1-ylsulfamoyl)-4-sulfamoylbenzoic acid
分子名称: 2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID, CARBONIC ANHYDRASE 2, ZINC ION
著者Leitans, J, Tars, K, Zalubovskis, R.
登録日2015-03-10
公開日2015-04-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献X-Ray Crystallography-Promoted Drug Design of Carbonic Anhydrase Inhibitors.
Chem.Commun.(Camb.), 51, 2015
5AMD
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BU of 5amd by Molmil
Three dimensional structure of human carbonic anhydrase II in complex with 2-((2-Phenylethyl)sulfamoyl)-4-sulfamoylbenzoic acid
分子名称: 2-[(2-PHENYLETHYL)SULFAMOYL]-4-SULFAMOYLBENZOIC ACID, CARBONIC ANHYDRASE 2, ZINC ION
著者Leitans, J, Tars, K, Zalubovskis, R.
登録日2015-03-10
公開日2015-04-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献X-Ray Crystallography-Promoted Drug Design of Carbonic Anhydrase Inhibitors.
Chem.Commun.(Camb.), 51, 2015
5AMG
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BU of 5amg by Molmil
Three dimensional structure of human carbonic anhydrase II in complex with 2-(Pentylsulfamoyl)-4-sulfamoylbenzoic acid
分子名称: 2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID, CARBONIC ANHYDRASE 2, ZINC ION
著者Leitans, J, Tars, K, Zalubovskis, R.
登録日2015-03-10
公開日2015-04-08
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献X-Ray Crystallography-Promoted Drug Design of Carbonic Anhydrase Inhibitors.
Chem.Commun.(Camb.), 51, 2015
5EIJ
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BU of 5eij by Molmil
Carbonic Anhydrase II in complex with Sulfonamide Inhibitor
分子名称: 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Lomelino, C.L, Mahon, B.P, McKenna, R.
登録日2015-10-29
公開日2016-11-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Kinetic and X-ray crystallographic investigations on carbonic anhydrase isoforms I, II, IX and XII of a thioureido analog of SLC-0111.
Bioorg. Med. Chem., 24, 2016
8P9E
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BU of 8p9e by Molmil
Crystal structure of wild type p63-p73 heterotetramer (tetramerisation domain) in complex with darpin 1810 F11
分子名称: Darpin 1810 F11, GLYCEROL, Isoform 2 of Tumor protein 63, ...
著者Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC)
登録日2023-06-05
公開日2023-11-08
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献DARPins detect the formation of hetero-tetramers of p63 and p73 in epithelial tissues and in squamous cell carcinoma.
Cell Death Dis, 14, 2023

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