4CE9
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 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, ACETIC ACID, GLYCEROL, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-11 | Release date: | 2013-11-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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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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4CJL
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-21 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJV
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4CGI
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-25 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CHN
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4CGH
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-25 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJ5
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-19 | Release date: | 2014-01-08 | 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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4CJU
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4CGG
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-25 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJ3
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-19 | Release date: | 2014-01-08 | 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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4CJF
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-20 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJR
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-22 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJQ
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-22 | Release date: | 2014-01-08 | 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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4CK1
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 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. | Deposit date: | 2013-12-23 | Release date: | 2014-01-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CIF
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-07 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CIE
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-07 | Release date: | 2014-01-08 | 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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4CJK
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-21 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CK3
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-24 | Release date: | 2014-01-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CGF
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-23 | Release date: | 2013-12-04 | 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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4CGJ
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-11-25 | Release date: | 2013-12-04 | 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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4CHQ
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-04 | Release date: | 2013-12-11 | 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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4CJP
| Interrogating HIV integrase for compounds that bind- a SAMPL challenge | Descriptor: | 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, CHLORIDE ION, INTEGRASE, ... | Authors: | Peat, T.S. | Deposit date: | 2013-12-22 | Release date: | 2014-01-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CK2
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