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3OY0
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BU of 3oy0 by Molmil
Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-YLAMINO)-3-METHOXYPHENYL)PIPERIDIN-4-OL
Descriptor: (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Aggarwal, M, McKenna, R.
Deposit date:2010-09-22
Release date:2011-08-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
3OYQ
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BU of 3oyq by Molmil
Structure of Human Carbonic Anhydrase II complexed with 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
Descriptor: (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Aggarwal, M, McKenna, R.
Deposit date:2010-09-23
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
3P58
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BU of 3p58 by Molmil
Human Carbonic Anhydrase in complex with Benzyl (Methyl) Carbamodithoic Acid
Descriptor: Carbonic anhydrase 2, ZINC ION, benzyl(methyl)carbamodithioic acid
Authors:Aggarwal, M, McKenna, R.
Deposit date:2010-10-08
Release date:2011-10-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Dithiocarbamates: a new class of carbonic anhydrase inhibitors. Crystallographic and kinetic investigations.
Chem.Commun.(Camb.), 48, 2012
3P5A
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BU of 3p5a by Molmil
Human Carbonic Anhydrase complexed with Sodium morpholinocarbodithioate
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
Authors:Aggarwal, M, McKenna, R.
Deposit date:2010-10-08
Release date:2011-10-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Dithiocarbamates strongly inhibit carbonic anhydrases and show antiglaucoma action in vivo
J.Med.Chem., 55, 2012
3P5L
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BU of 3p5l by Molmil
Human Carbonic Anhydrase complexed with sodium 4-cyano-4-phenylpiperidine-1-carbodithioate
Descriptor: 4-cyano-4-phenylpiperidine-1-carbodithioic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Aggarwal, M, McKenna, R.
Deposit date:2010-10-08
Release date:2011-10-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.498 Å)
Cite:Dithiocarbamates: a new class of carbonic anhydrase inhibitors. Crystallographic and kinetic investigations.
Chem.Commun.(Camb.), 48, 2012
3OYS
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BU of 3oys by Molmil
Human Carbonic Anhydrase II complexed with 2-{[4-AMINO-3-(3-HYDROXYPROP-1-YN-1-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL]METHYL}-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE
Descriptor: 2-phenyl-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Aggarwal, M, McKenna, R.
Deposit date:2010-09-23
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.538 Å)
Cite:Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
3P4V
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BU of 3p4v by Molmil
Human carbonic anhydrase II in complex with (+)-Xylariamide A
Descriptor: 3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine, Carbonic anhydrase 2, ZINC ION
Authors:Hofmann, A, Nankervis, T, Davis, R.
Deposit date:2010-10-07
Release date:2011-04-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Natural Product-Based Phenols as Novel Probes for Mycobacterial and Fungal Carbonic Anhydrases.
J.Med.Chem., 54, 2011
3QYK
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BU of 3qyk by Molmil
Human Carbonic Anhydrase II complexed with triple ring benzene sulfonamide inhibitor
Descriptor: 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4H)-yl)benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Aggarwal, M, McKenna, R.
Deposit date:2011-03-03
Release date:2012-03-07
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.469 Å)
Cite:Human Carbonic Anhydrase II complexed with triple ring benzene sulfonamide inhibitor
To be Published
3R17
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BU of 3r17 by Molmil
hCarbonic anhydrase II bound to N-(2-fluoro.4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Biswas, S, McKenna, R.
Deposit date:2011-03-09
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms.
Bioorg.Med.Chem., 19, 2011
3RJ7
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BU of 3rj7 by Molmil
Human carbonic anhydrase II complexed with its inhibitor rhenium(I)triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, MERCURIBENZOIC ACID, ...
Authors:Spingler, B, Can, D, Alberto, R.
Deposit date:2011-04-15
Release date:2012-02-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:[(Cp-R)M(CO)(3) ] (M=Re or (99m) Tc) Arylsulfonamide, Arylsulfamide, and Arylsulfamate Conjugates for Selective Targeting of Human Carbonic Anhydrase IX.
Angew.Chem.Int.Ed.Engl., 51, 2012
3T82
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BU of 3t82 by Molmil
Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates
Descriptor: 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose, Carbonic anhydrase 2, ZINC ION
Authors:Hofmann, A, Wang, C.K.
Deposit date:2011-08-01
Release date:2011-10-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.002 Å)
Cite:Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors.
J.Am.Chem.Soc., 133, 2011
3T84
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BU of 3t84 by Molmil
Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates
Descriptor: 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose, Carbonic anhydrase 2, ZINC ION
Authors:Hofmann, A, Wang, C.K.
Deposit date:2011-08-01
Release date:2011-10-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors.
J.Am.Chem.Soc., 133, 2011
3T85
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BU of 3t85 by Molmil
Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates
Descriptor: 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose, Carbonic anhydrase 2, ZINC ION
Authors:Hofmann, A, Wang, C.K.
Deposit date:2011-08-01
Release date:2011-10-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors.
J.Am.Chem.Soc., 133, 2011
3T83
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BU of 3t83 by Molmil
Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates
Descriptor: 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose, 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose, Carbonic anhydrase 2, ...
Authors:Hofmann, A, Wang, C.K.
Deposit date:2011-08-01
Release date:2011-10-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Promiscuity of carbonic anhydrase II. Unexpected ester hydrolysis of carbohydrate-based sulfamate inhibitors.
J.Am.Chem.Soc., 133, 2011
4MO8
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BU of 4mo8 by Molmil
The crystal structure of the human carbonic anhydrase II in complex with N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide
Descriptor: Carbonic anhydrase 2, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide, ZINC ION
Authors:Alterio, V, De Simone, G.
Deposit date:2013-09-11
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Hypoxia-Targeting Carbonic Anhydrase IX Inhibitors by a New Series of Nitroimidazole-Sulfonamides/Sulfamides/Sulfamates.
J.Med.Chem., 56, 2013
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
Descriptor: 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Alterio, V, De Simone, G.
Deposit date:2014-02-28
Release date:2014-10-08
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors.
Biomed Res Int, 2014, 2014
4R5A
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BU of 4r5a by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4R5B
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BU of 4r5b by Molmil
Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
4QY3
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BU of 4qy3 by Molmil
THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH AN ORTHO-SUBSTITUTED BENZOIC ACID
Descriptor: 2-[(S)-benzylsulfinyl]benzoic acid, 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, ...
Authors:D'Ambrosio, K, De Simone, G.
Deposit date:2014-07-23
Release date:2014-12-03
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Out of the active site binding pocket for carbonic anhydrase inhibitors.
Chem.Commun.(Camb.), 51, 2014
4R59
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BU of 4r59 by Molmil
A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate
Descriptor: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-08-20
Release date:2014-10-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates.
J.Med.Chem., 57, 2014
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
Descriptor: 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, ...
Authors:Ferraroni, M.
Deposit date:2014-10-01
Release date:2015-11-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite: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
Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-10-07
Release date:2015-02-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.651 Å)
Cite: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
Descriptor: 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Mahon, B.P, McKenna, R.
Deposit date:2014-10-07
Release date:2015-02-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
4RUZ
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BU of 4ruz by Molmil
Crystal structure of human Carbonic Anhydrase II in complex with 4-ethoxybenzenesulfonamide
Descriptor: 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-11-23
Release date:2015-04-22
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects.
Bioorg.Med.Chem., 23, 2015
4RXY
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BU of 4rxy by Molmil
Crystal Structure of the Beta Carbonic Anhydrase psCA3 isolated from Pseudomonas aeruginosa
Descriptor: Carbonic anhydrase, GLYCEROL, ZINC ION
Authors:Pinard, M.A, Mckenna, R.
Deposit date:2014-12-12
Release date:2015-06-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.901 Å)
Cite:Structure and inhibition studies of a type II beta-carbonic anhydrase psCA3 from Pseudomonas aeruginosa.
Bioorg.Med.Chem., 23, 2015

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數據於2024-05-15公開中

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