4AHS
 
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | Descriptor: | 1,2-ETHANEDIOL, 1-BENZOFURAN-7-CARBOXYLIC ACID, ACETATE ION, ... | | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | Deposit date: | 2012-02-07 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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4AHV
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine, ACETIC ACID, ... | | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | Deposit date: | 2012-02-07 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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4AHT
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | Descriptor: | 1,2-ETHANEDIOL, 1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | Deposit date: | 2012-02-07 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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4AH9
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE, CHLORIDE ION, ... | | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | Deposit date: | 2012-02-06 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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4AHR
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | Descriptor: | 3-(1,3-benzodioxol-5-yl)propanoic acid, ACETIC ACID, GLYCEROL, ... | | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | Deposit date: | 2012-02-07 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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4AHU
 | | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | | Descriptor: | 1,2-ETHANEDIOL, 1H-INDOLE-3-CARBOXYLIC ACID, ACETIC ACID, ... | | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | | Deposit date: | 2012-02-07 | | Release date: | 2012-12-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification?
J.Biomol.Screen, 18, 2013
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3ZSO
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design | | Descriptor: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Deadman, J.J, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L. | | Deposit date: | 2011-06-30 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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3NF7
 | | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | | Descriptor: | 1,2-ETHANEDIOL, 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | | Deposit date: | 2010-06-09 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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3NF8
 | | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | | Descriptor: | 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... | | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | | Deposit date: | 2010-06-09 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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3NFA
 | | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | | Descriptor: | 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... | | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | | Deposit date: | 2010-06-10 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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3NF6
 | | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | | Descriptor: | 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | | Deposit date: | 2010-06-09 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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3NF9
 | | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | | Descriptor: | 1,2-ETHANEDIOL, 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | | Deposit date: | 2010-06-10 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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3OVN
 | | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | | Descriptor: | 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Headey, S.J, Deadman, J.J, Rhodes, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2010-09-16 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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3L3U
 | | Crystal structure of the HIV-1 integrase core domain to 1.4A | | Descriptor: | POL polyprotein, SULFATE ION | | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | | Deposit date: | 2009-12-17 | | Release date: | 2010-03-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site.
Febs Lett., 584, 2010
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3L3V
 | | Structure of HIV-1 integrase core domain in complex with sucrose | | Descriptor: | CADMIUM ION, POL polyprotein, SULFATE ION, ... | | Authors: | Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. | | Deposit date: | 2009-12-18 | | Release date: | 2010-03-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site
Febs Lett., 584, 2010
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3ZCM
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3AO2
 | | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, ... | | Authors: | Wielens, J, Chalmers, D.K, Headey, S.J, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2010-09-20 | | Release date: | 2011-03-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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3AO1
 | | Fragment-based approach to the design of ligands targeting a novel site in HIV-1 integrase | | Descriptor: | 1,3-benzodioxol-5-ol, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Parker, M.W, Chalmers, D.K, Scanlon, M.J. | | Deposit date: | 2010-09-17 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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3AO5
 | | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | | Descriptor: | 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Headey, S.J, Parker, M.W, Chalmers, D.K, Scanlon, M.J. | | Deposit date: | 2010-09-21 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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3AO4
 | | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | | Descriptor: | 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Headey, S.J, Parker, M.W, Chalmers, D.K, Scanlon, M.J. | | Deposit date: | 2010-09-20 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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3AO3
 | | Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase | | Descriptor: | 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Headey, S.J, Parker, M.W, Chalmers, D.K, Scanlon, M.J. | | Deposit date: | 2010-09-20 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
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3VQ4
 | | Fragments bound to HIV-1 integrase | | Descriptor: | (5-phenyl-1,2-oxazol-3-yl)methanol, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQ6
 | | HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol | | Descriptor: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQC
 | | HIV-1 IN core domain in complex with (5-METHYL-3-PHENYL-1,2-OXAZOL-4-YL)METHANOL | | Descriptor: | (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-21 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQE
 | | HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol | | Descriptor: | CADMIUM ION, CHLORIDE ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-21 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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