8AA6
 
 | | CAII in complex with meta-carboran-propylsulfonamid | | Descriptor: | Carbonic anhydrase 2, ZINC ION, meta-carboran-propylsulfonamid | | Authors: | Brynda, J, Rezacova, P, Kugler, M. | | Deposit date: | 2022-06-30 | | Release date: | 2023-05-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | B-H⋯ pi and C-H⋯ pi interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.
Phys Chem Chem Phys, 25, 2023
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7ZL6
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7ZL5
 | | Azosemide in complex with Carbonic Anhydrase I | | Descriptor: | Azosemide, Carbonic anhydrase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-04-14 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.479 Å) | | Cite: | Sulfonamide diuretic azosemide as an efficient carbonic anhydrase inhibitor
J.Mol.Struct., 1268, 2022
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7U5X
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7U5W
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8C0Q
 | | Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | | Descriptor: | (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Alterio, V, De Simone, G, Esposito, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
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8C0R
 | | Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative. | | Descriptor: | Carbonic anhydrase 2, ZINC ION, bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide | | Authors: | Alterio, V, De Simone, G, Esposito, D. | | Deposit date: | 2022-12-19 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.
Biology (Basel), 12, 2023
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8FAU
 | | Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with 4-phenylthiazole-2(3H)-thione | | Descriptor: | 4-phenyl-1,3-thiazole-2(3H)-thione, Carbonic anhydrase 2, SULFATE ION, ... | | Authors: | Kohlbrand, A.J, Seo, H. | | Deposit date: | 2022-11-28 | | Release date: | 2023-03-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Masking thiol reactivity with thioamide, thiourea, and thiocarbamate-based MBPs.
Chem.Commun.(Camb.), 59, 2023
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8FAL
 | | Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with benzo[d]thiazole-2(3H)-thione | | Descriptor: | 1,3-benzothiazole-2(3H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Kohlbrand, A.J, Seo, H. | | Deposit date: | 2022-11-28 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Masking thiol reactivity with thioamide, thiourea, and thiocarbamate-based MBPs.
Chem.Commun.(Camb.), 59, 2023
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7YZH
 | | Schistosoma Mansoni Carbonic Anhydrase in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-02-20 | | Release date: | 2023-03-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
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8EYL
 | | Human Carbonic Anhydrase II with Tert-butyl (2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)carbamate | | Descriptor: | 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Kohlbrand, A.J, O'Herin, C.B. | | Deposit date: | 2022-10-27 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
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8EXC
 | | Human Carbonic Anhydrase II bound tert-butyl (3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamate | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide, ... | | Authors: | Kohlbrand, A.J, O'Herin, C.B. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
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8EXG
 | | Human Carbonic Anhydrase II bound N-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-4-sulfamoylbenzamide | | Descriptor: | (4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Kohlbrand, A.J, O'Herin, C.B. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
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7YWT
 | | human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide | | Descriptor: | (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-02-14 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.106 Å) | | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
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8EMU
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7QZX
 | | 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 | | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-02-01 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
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7R1X
 | | 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 | | Descriptor: | 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-02-03 | | Release date: | 2023-02-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37, 2022
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8FQX
 | | Carbonic Anhydrase II in complex with the alkyl ureas 3g | | Descriptor: | 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Combs, J.E, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
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8FR1
 | | Carbonic Anhydrase IX in complex with the alkyl urea compound 3g | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ... | | Authors: | Combs, J.C, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
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8FQY
 | | Carbonic Anhydrase II in complex with the alkyl urea 3h | | Descriptor: | 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.C, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.466 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
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8FR4
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8FQZ
 | | Carbonic Anhydrase II in complex with the alkyl urea 3j | | Descriptor: | 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Combs, J.C, McKenna, R. | | Deposit date: | 2023-01-06 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.467 Å) | | Cite: | New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
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8FR2
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7QSI
 | | human Carbonic Anhydrase II in complex with indoline-1-sulfonamide | | Descriptor: | 2,3-dihydroindole-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-01-13 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.304 Å) | | Cite: | Diversely substituted sulfamides for fragment-based drug discovery of carbonic anhydrase inhibitors: synthesis and inhibitory profile.
J Enzyme Inhib Med Chem, 37, 2022
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7QSE
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