7QVQ
 
 | | Human telomeric DNA G-quadruplex of a gold(III) complex containing the 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine ligand | | 分子名称: | 2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex, POTASSIUM ION, human telomeric DNA | | 著者 | Bazzicalupi, C, Ryde, U, Gratteri, P, Bergmann, J. | | 登録日 | 2022-01-23 | | 公開日 | 2022-12-28 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis.
Int J Mol Sci, 23, 2022
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5CDB
 | | Structure of the complex of a bimolecular human telomeric DNA with a 13-diphenylalkyl Berberine derivative | | 分子名称: | 13-diphenylalkyl Berberine, POTASSIUM ION, human telomeric DNA | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | | 登録日 | 2015-07-03 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Solution and Solid-State Analysis of Binding of 13-Substituted Berberine Analogues to Human Telomeric G-quadruplexes.
Chem Asian J, 11, 2016
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2JJB
 | | Family 37 trehalase from Escherichia coli in complex with casuarine-6- O-alpha-glucopyranose | | 分子名称: | 1,2-ETHANEDIOL, CASUARINE, PERIPLASMIC TREHALASE, ... | | 著者 | Gloster, T.M, Roberts, S, Davies, G.J, Cardona, F, Parmeggiani, C, Bonaccini, C, Gratteri, P, Sim, L, Rose, D.R, Goti, A. | | 登録日 | 2008-03-28 | | 公開日 | 2009-01-13 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Total Syntheses of Casuarine and its 6-O-Alpha-Glucoside: Complementary Inhibition Towards Glycoside Hydrolases of the Gh31 and Gh37 Families.
Chemistry, 15, 2009
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7ZUR
 | | Four carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | | 分子名称: | 16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION | | 著者 | Bazzicalupi, C, Ferraroni, M, Gratteri, P, Papi, F. | | 登録日 | 2022-05-13 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis.
Int J Mol Sci, 23, 2022
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8AAD
 | | Two carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | | 分子名称: | 16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | | 登録日 | 2022-07-01 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis.
Int J Mol Sci, 23, 2022
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7PNL
 | | Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine | | 分子名称: | 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide, G-guadruplex DNA (23-mer), POTASSIUM ION | | 著者 | Bazzicalupi, C, Gratteri, P, Petreni, A, Nocentini, A. | | 登録日 | 2021-09-07 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine
To Be Published
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4L5K
 | | Crystal structure of the complex of DNA hexamer d(CGATCG) with Coptisine | | 分子名称: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium, DNA (5'-D(*CP*GP*AP*TP*CP*G)-3') | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P. | | 登録日 | 2013-06-11 | | 公開日 | 2014-07-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Crystal structure of the complex of DNA hexamer d(CGATCG) with Coptisine
to be published
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5CCW
 | | Structure of the complex of a human telomeric DNA with Au(caffein-2-ylidene)2 | | 分子名称: | Au(caffein-2-ylidene)2, POTASSIUM ION, human telomeric DNA | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Messori, L, Papi, F. | | 登録日 | 2015-07-02 | | 公開日 | 2016-03-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Determinants for Tight and Selective Binding of a Medicinal Dicarbene Gold(I) Complex to a Telomeric DNA G-Quadruplex: a Joint ESI MS and XRD Investigation.
Angew.Chem.Int.Ed.Engl., 55, 2016
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4P1D
 | | Structure of the complex of a bimolecular human telomeric DNA with Coptisine | | 分子名称: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium, POTASSIUM ION, telomeric DNA | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P. | | 登録日 | 2014-02-26 | | 公開日 | 2015-03-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Crystal Structure of the complex of a bimolecular human telomeric DNA with Coptisine
to be published
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4D9X
 | | The crystal structure of Coptisine bound to DNA d(CGTACG) | | 分子名称: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium, CALCIUM ION, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3') | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | | 登録日 | 2012-01-12 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | The crystal structure of Coptisine bound to DNA d(CGTACG)
to be published
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4D9Y
 | | The crystal structure of Chelerythrine bound to DNA d(CGTACG) | | 分子名称: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, CALCIUM ION, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3') | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | | 登録日 | 2012-01-12 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The crystal structure of Chelerythrine bound to DNA d(CGTACG)
To be Published
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6S15
 | | Pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | | 分子名称: | Berberine, DNA TAGGGTTAGGGT, POTASSIUM ION | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | | 登録日 | 2019-06-18 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Pyridine Derivative of the Natural Alkaloid Berberine as Human Telomeric G4-DNA Binder: A Solution and Solid-State Study.
Acs Med.Chem.Lett., 11, 2020
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3NP6
 | | The crystal structure of Berberine bound to DNA d(CGTACG) | | 分子名称: | 5'-D(*CP*GP*TP*AP*CP*G)-3', BERBERINE, CALCIUM ION | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | | 登録日 | 2010-06-28 | | 公開日 | 2011-05-04 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | X-Ray diffraction analyses of the natural isoquinoline alkaloids Berberine and Sanguinarine complexed with double helix DNA d(CGTACG)
Chem.Commun.(Camb.), 47, 2011
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3NX5
 | | The crystal structure of Sanguinarine bound to DNA d(CGTACG) | | 分子名称: | 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium, 5'-D(*CP*GP*TP*AP*CP*G)-3', CALCIUM ION | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | | 登録日 | 2010-07-13 | | 公開日 | 2011-05-04 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | X-Ray diffraction analyses of the natural isoquinoline alkaloids Berberine and Sanguinarine complexed with double helix DNA d(CGTACG)
Chem.Commun.(Camb.), 47, 2011
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3R6R
 | | Structure of the complex of an intramolecular human telomeric DNA with Berberine formed in K+ solution | | 分子名称: | BERBERINE, DNA (22-mer), POTASSIUM ION | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Bilia, A.R. | | 登録日 | 2011-03-22 | | 公開日 | 2012-02-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | The crystal structure of human telomeric DNA complexed with berberine: an interesting case of stacked ligand to G-tetrad ratio higher than 1:1.
Nucleic Acids Res., 41, 2013
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5MVB
 | | Solution structure of a human G-Quadruplex hybrid-2 form in complex with a Gold-ligand. | | 分子名称: | DNA (26-MER), POTASSIUM ION, bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii) | | 著者 | Wirmer-Bartoschek, J, Jonker, H.R.A, Bendel, L.E, Gruen, T, Bazzicalupi, C, Messori, L, Gratteri, P, Schwalbe, H. | | 登録日 | 2017-01-16 | | 公開日 | 2017-05-31 | | 最終更新日 | 2023-06-14 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6EBE
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | 分子名称: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | 登録日 | 2018-08-06 | | 公開日 | 2018-11-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EEA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | 分子名称: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | 登録日 | 2018-08-13 | | 公開日 | 2018-11-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EDA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | 分子名称: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | 登録日 | 2018-08-09 | | 公開日 | 2018-11-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.879 Å) | | 主引用文献 | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EEH
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | 分子名称: | 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, Carbonic anhydrase 2, ZINC ION | | 著者 | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | 登録日 | 2018-08-14 | | 公開日 | 2018-11-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.629 Å) | | 主引用文献 | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EEO
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | 分子名称: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | 登録日 | 2018-08-15 | | 公開日 | 2018-11-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.719 Å) | | 主引用文献 | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6ECZ
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | 分子名称: | 1-[3-nitro-2-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]sulfonyl-phenyl]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]urea, Carbonic anhydrase 2, ZINC ION | | 著者 | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | 登録日 | 2018-08-08 | | 公開日 | 2018-11-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6F3C
 | | The cytotoxic [Pt(H2bapbpy)] platinum complex interacting with the CGTACG hexamer | | 分子名称: | DNA (5'-D(*GP*TP*AP*CP*G)-3'), MAGNESIUM ION, [Pt(H2bapbpy)] platinum | | 著者 | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | | 登録日 | 2017-11-28 | | 公開日 | 2019-05-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Induction of a Four-Way Junction Structure in the DNA Palindromic Hexanucleotide 5'-d(CGTACG)-3' by a Mononuclear Platinum Complex.
Angew.Chem.Int.Ed.Engl., 58, 2019
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6H5R
 | | Structure of the complex of a human telomeric DNA with bis(1-butyl-3-methyl-imidazole-2-ylidene) gold(I) | | 分子名称: | Human Telomeric DNA, POTASSIUM ION, STRONTIUM ION, ... | | 著者 | Bazzicalupi, C, Gratteri, P, Papi, F. | | 登録日 | 2018-07-25 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Interaction of a gold(i) dicarbene anticancer drug with human telomeric DNA G-quadruplex: solution and computationally aided X-ray diffraction analysis.
Dalton Trans, 47, 2018
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8CR0
 | | Crystal structure of human carbonic anhydrase II in complex with a triazolyl benzoxaborole inhibitor | | 分子名称: | 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Alterio, V, De Simone, G, Esposito, D. | | 登録日 | 2023-03-07 | | 公開日 | 2023-06-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | 6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography.
J.Med.Chem., 66, 2023
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