8FR1
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![BU of 8fr1 by Molmil](/molmil-images/mine/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
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![BU of 8fqy by Molmil](/molmil-images/mine/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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![BU of 8fr4 by Molmil](/molmil-images/mine/8fr4) | |
8FR2
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![BU of 8fr2 by Molmil](/molmil-images/mine/8fr2) | |
6XXT
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![BU of 6xxt by Molmil](/molmil-images/mine/6xxt) | |
6Y04
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![BU of 6y04 by Molmil](/molmil-images/mine/6y04) | |
6YQU
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![BU of 6yqu by Molmil](/molmil-images/mine/6yqu) | CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 2-MERCAPTOBENZOXAZOLE | Descriptor: | 3~{H}-1,3-benzoxazole-2-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2020-04-18 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.478 Å) | Cite: | 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site. Chem.Commun.(Camb.), 56, 2020
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6YRI
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7P1A
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![BU of 7p1a by Molmil](/molmil-images/mine/7p1a) | Carbonic Anhydrase VII Sultam Based Inhibitors | Descriptor: | 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | Authors: | D'Ambrosio, K, De Simone, G. | Deposit date: | 2021-07-01 | Release date: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Sultam based Carbonic Anhydrase VII inhibitors for the management of neuropathic pain. Eur.J.Med.Chem., 227, 2021
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7RNY
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![BU of 7rny by Molmil](/molmil-images/mine/7rny) | Carbonic Anhydrase II in complex with 3-ureido benzenesulfonamide derivative | Descriptor: | 3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Combs, J, McKenna, R. | Deposit date: | 2021-07-30 | Release date: | 2022-06-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes. J.Med.Chem., 65, 2022
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7RNZ
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6YQT
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![BU of 6yqt by Molmil](/molmil-images/mine/6yqt) | CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE | Descriptor: | 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2020-04-18 | Release date: | 2020-07-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site. Chem.Commun.(Camb.), 56, 2020
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6H29
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![BU of 6h29 by Molmil](/molmil-images/mine/6h29) | HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH BENZYL CARBAMATE | Descriptor: | (phenylmethyl) carbamate, Carbonic anhydrase 2, ZINC ION | Authors: | Alterio, V, De Simone, G. | Deposit date: | 2018-07-13 | Release date: | 2018-09-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Inhibition of carbonic anhydrases by a substrate analog: benzyl carbamate directly coordinates the catalytic zinc ion mimicking bicarbonate binding. Chem. Commun. (Camb.), 54, 2018
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6I0J
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![BU of 6i0j by Molmil](/molmil-images/mine/6i0j) | Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor | Descriptor: | ACETATE ION, Carbonic anhydrase 1, GLYCEROL, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells. Eur.J.Med.Chem., 182, 2019
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6I0L
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![BU of 6i0l by Molmil](/molmil-images/mine/6i0l) | Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea, ACETATE ION, Carbonic anhydrase 1, ... | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | Deposit date: | 2018-10-26 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells. Eur.J.Med.Chem., 182, 2019
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7JO3
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![BU of 7jo3 by Molmil](/molmil-images/mine/7jo3) | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pivalamide | Descriptor: | 2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.454 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JNR
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![BU of 7jnr by Molmil](/molmil-images/mine/7jnr) | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propionamide | Descriptor: | Carbonic anhydrase 2, GLYCEROL, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.443 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JNW
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![BU of 7jnw by Molmil](/molmil-images/mine/7jnw) | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)isobutyramide | Descriptor: | 2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.292 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JO2
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![BU of 7jo2 by Molmil](/molmil-images/mine/7jo2) | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)isobutyramide | Descriptor: | 2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase 2, ZINC ION | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.307 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JNV
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![BU of 7jnv by Molmil](/molmil-images/mine/7jnv) | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butyramide | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JNZ
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![BU of 7jnz by Molmil](/molmil-images/mine/7jnz) | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.289 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JNX
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![BU of 7jnx by Molmil](/molmil-images/mine/7jnx) | Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pivalamide | Descriptor: | 2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.286 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7JO0
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![BU of 7jo0 by Molmil](/molmil-images/mine/7jo0) | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propionamide | Descriptor: | Carbonic anhydrase 2, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide, ZINC ION | Authors: | Andring, J.T, McKenna, R. | Deposit date: | 2020-08-05 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.607 Å) | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone. J.Med.Chem., 63, 2020
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7K6I
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![BU of 7k6i by Molmil](/molmil-images/mine/7k6i) | Carbonic Anhydrase II complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide | Descriptor: | 4-[({2-[(phenylcarbamoyl)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 (1.406 Å) | Cite: | Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors. Eur.J.Med.Chem., 212, 2021
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7K6X
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![BU of 7k6x by Molmil](/molmil-images/mine/7k6x) | 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
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