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7O2S
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BU of 7o2s by Molmil
Crystal structure of a tetrameric form of Carbonic anhydrase from Schistosoma mansoni
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, ...
Authors:Ferraroni, M, Angeli, A.
Deposit date:2021-03-31
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
7NZX
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BU of 7nzx by Molmil
Crystal structure of chimeric carbonic anhydrase VA with 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Descriptor: 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-03-24
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Crystal structure of chimeric carbonic anhydrase VA
To Be Published
7NZW
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BU of 7nzw by Molmil
Crystal structure of chimeric carbonic anhydrase VA with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide
Descriptor: 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-03-24
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystal structure of chimeric carbonic anhydrase VA
To Be Published
7NZU
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BU of 7nzu by Molmil
Crystal structure of chimeric carbonic anhydrase VA with 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-03-24
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Crystal structure of chimeric carbonic anhydrase VA
To Be Published
7NZT
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BU of 7nzt by Molmil
Crystal structure of chimeric carbonic anhydrase VA with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Descriptor: 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-03-24
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal structure of chimeric carbonic anhydrase VA
To Be Published
7NZS
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BU of 7nzs by Molmil
Crystal structure of chimeric carbonic anhydrase VA with 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide
Descriptor: 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, BICINE, Carbonic anhydrase 2, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-03-24
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of chimeric carbonic anhydrase VA
To Be Published
7NZR
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BU of 7nzr by Molmil
Crystal structure of chimeric carbonic anhydrase VA with 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
Descriptor: 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2021-03-24
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.284 Å)
Cite:Crystal structure of chimeric carbonic anhydrase VA
To Be Published
7NWY
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BU of 7nwy by Molmil
Crystal structure of alpha carbonic anhydrase from schistosoma mansoni with 4-(3-(4-fluorophenyl)ureido)benzenesulfonamide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2021-03-17
Release date:2022-03-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.807 Å)
Cite:Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
7NTB
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BU of 7ntb by Molmil
Crystal structure of human carbonic anhydrase with a benzophenone-derivative
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2021-03-09
Release date:2022-03-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interaction Studies between Carbonic Anhydrase and a Sulfonamide Inhibitor by Experimental and Theoretical Approaches
Acs Med.Chem.Lett., 13, 2022
7NH8
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BU of 7nh8 by Molmil
Crystal structure of human carbonic anhydrase II with N-((1-(6-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)hexyl)-1H-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide
Descriptor: Carbonic anhydrase 2, N-((1-(6-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)hexyl)-1H-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide, ZINC ION
Authors:Angeli, A, Ferraroni, M.
Deposit date:2021-02-10
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.369 Å)
Cite:Synthesis of Azasugar-Sulfonamide conjugates and their Evaluation as Inhibitors of Carbonic Anhydrases: the Azasugar Approach to Selectivity
Eur.J.Org.Chem., 2021
7NH6
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BU of 7nh6 by Molmil
Crystal structure of human carbonic anhydrase II with 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide
Descriptor: 3-(3-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)ureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2021-02-10
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Mechanisms of the Antiproliferative and Antitumor Activity of Novel Telomerase-Carbonic Anhydrase Dual-Hybrid Inhibitors.
J.Med.Chem., 64, 2021
7NG1
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BU of 7ng1 by Molmil
Crystal structure of alpha Carbonic anhydrase from Schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]selenourea
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Carbonic anhydrase, GLYCEROL, ...
Authors:Ferraroni, M, Angeli, A, Supuran, C.T.
Deposit date:2021-02-08
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
7NEX
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BU of 7nex by Molmil
Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, ...
Authors:Ferraroni, M, Angeli, A, Supuran, C.T.
Deposit date:2021-02-05
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
7NC4
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BU of 7nc4 by Molmil
Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.
Descriptor: 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ...
Authors:Di Fiore, A, De Simone, G.
Deposit date:2021-01-28
Release date:2021-07-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Design, synthesis and biochemical evaluation of novel carbonic anhydrase inhibitors triggered by structural knowledge on hCA VII.
Bioorg.Med.Chem., 44, 2021
7MU3
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BU of 7mu3 by Molmil
human carbonic anhydrase 9 mimic with compound
Descriptor: Carbonic anhydrase 2, GLYCEROL, IMIDAZOLE, ...
Authors:Peat, T.S.
Deposit date:2021-05-14
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Privileged scaffolds in medicinal chemistry: Studies on pyrazolo[1,5-a]pyrimidines on sulfonamide containing Carbonic Anhydrase inhibitors.
Bioorg.Med.Chem.Lett., 49, 2021
7M26
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BU of 7m26 by Molmil
Human carbonic anhydrase II in complex with pioglitazone
Descriptor: (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION
Authors:Mueller, S.L, Peat, T.S.
Deposit date:2021-03-16
Release date:2022-02-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening.
Molecules, 26, 2021
7M24
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BU of 7m24 by Molmil
Human carbonic anhydrase II in complex with (R)-rosiglitazone
Descriptor: (R)-ROSIGLITAZONE, Carbonic anhydrase 2, ZINC ION
Authors:Mueller, S.L, Peat, T.S.
Deposit date:2021-03-16
Release date:2022-02-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening.
Molecules, 26, 2021
7M23
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BU of 7m23 by Molmil
Human carbonic anhydrase II in complex with troglitazone
Descriptor: (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE, Carbonic anhydrase 2, ZINC ION
Authors:Mueller, S.L, Peat, T.S.
Deposit date:2021-03-16
Release date:2022-02-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening.
Molecules, 26, 2021
7K6Z
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BU of 7k6z by Molmil
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide
Descriptor: 4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Andring, J.T, Singh, S, McKenna, R.
Deposit date:2020-09-21
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.657 Å)
Cite:Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6X
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BU of 7k6x by Molmil
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
Descriptor: 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Andring, J.T, Singh, S, McKenna, R.
Deposit date:2020-09-21
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6U
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BU of 7k6u by Molmil
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
Descriptor: 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Andring, J.T, Singh, S, McKenna, R.
Deposit date:2020-09-21
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.605 Å)
Cite:Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6T
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BU of 7k6t by Molmil
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide
Descriptor: 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Andring, J.T, Singh, S, McKenna, R.
Deposit date:2020-09-21
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.759 Å)
Cite:Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6L
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BU of 7k6l by Molmil
Carbonic Anhydrase II complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide
Descriptor: 4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Andring, J.T, Singh, S, McKenna, R.
Deposit date:2020-09-21
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.655 Å)
Cite:Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6K
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BU of 7k6k by Molmil
Carbonic Anhydrase II complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
Descriptor: 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Andring, J.T, Singh, S, McKenna, R.
Deposit date:2020-09-20
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.306 Å)
Cite:Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6J
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BU of 7k6j by Molmil
Carbonic Anhydrase II complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
Descriptor: 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Andring, J.T, Singh, S, McKenna, R.
Deposit date:2020-09-20
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.755 Å)
Cite:Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021

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