3ZT4
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![BU of 3zt4 by Molmil](/molmil-images/mine/3zt4) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 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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3ZT0
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![BU of 3zt0 by Molmil](/molmil-images/mine/3zt0) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM, INTEGRASE, SULFATE ION | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 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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3WNE
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![BU of 3wne by Molmil](/molmil-images/mine/3wne) | |
3ZSV
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![BU of 3zsv by Molmil](/molmil-images/mine/3zsv) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-07-01 | 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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3ZT1
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![BU of 3zt1 by Molmil](/molmil-images/mine/3zt1) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-07-01 | 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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3ZSZ
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![BU of 3zsz by Molmil](/molmil-images/mine/3zsz) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 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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3ZSQ
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![BU of 3zsq by Molmil](/molmil-images/mine/3zsq) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 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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3ZSR
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![BU of 3zsr by Molmil](/molmil-images/mine/3zsr) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 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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3ZT3
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![BU of 3zt3 by Molmil](/molmil-images/mine/3zt3) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 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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3ZSX
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![BU of 3zsx by Molmil](/molmil-images/mine/3zsx) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | Descriptor: | 1,2-ETHANEDIOL, 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate, ACETATE ION, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, 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, Deadman, J.J. | Deposit date: | 2011-07-01 | Release date: | 2012-07-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 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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4AHT
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![BU of 4aht by Molmil](/molmil-images/mine/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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3WNH
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![BU of 3wnh by Molmil](/molmil-images/mine/3wnh) | |
4AHU
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![BU of 4ahu by Molmil](/molmil-images/mine/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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3WNF
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![BU of 3wnf by Molmil](/molmil-images/mine/3wnf) | |
4AHV
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![BU of 4ahv by Molmil](/molmil-images/mine/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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4AHR
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![BU of 4ahr by Molmil](/molmil-images/mine/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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4AH9
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![BU of 4ah9 by Molmil](/molmil-images/mine/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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4AHS
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![BU of 4ahs by Molmil](/molmil-images/mine/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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4CER
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![BU of 4cer by Molmil](/molmil-images/mine/4cer) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CF1
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![BU of 4cf1 by Molmil](/molmil-images/mine/4cf1) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CF8
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![BU of 4cf8 by Molmil](/molmil-images/mine/4cf8) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-12-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEQ
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![BU of 4ceq by Molmil](/molmil-images/mine/4ceq) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CF0
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![BU of 4cf0 by Molmil](/molmil-images/mine/4cf0) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-13 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CFB
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![BU of 4cfb by Molmil](/molmil-images/mine/4cfb) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CFD
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![BU of 4cfd by Molmil](/molmil-images/mine/4cfd) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-14 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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