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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
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
4CHZ	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one, ACETATE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-05 Release date: 2013-12-18 Last modified: 2024-01-31 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
4CJU	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-12-23 Release date: 2014-01-22 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
4CIG	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, INTEGRASE, ... 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
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
4CHN	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic 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 (2 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJE	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]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 (1.9 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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
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
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
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
4CHY	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... Authors: Peat, T.S. Deposit date: 2013-12-04 Release date: 2013-12-18 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
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
4CJV	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ... Authors: Peat, T.S. Deposit date: 2013-12-23 Release date: 2014-01-22 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
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
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
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
4CK2	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 2-(1,2-benzoxazol-3-yl)ethanoic 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 (1.85 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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
4CJ4	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)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 (1.8 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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
4DMN	HIV-1 Integrase Catalytical Core Domain Descriptor: (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid, ARSENIC, HIV-1 Integrase, ... Authors: Feng, L, Kvaratskhelia, M. Deposit date: 2012-02-08 Release date: 2012-03-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Multimode, cooperative mechanism of action of allosteric HIV-1 integrase inhibitors. J.Biol.Chem., 287, 2012
4E1N	Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor Descriptor: (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, HIV-1 integrase Authors: Lansdon, E.B. Deposit date: 2012-03-06 Release date: 2012-04-25 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2 Å) Cite: New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action. J.Biol.Chem., 287, 2012
4E1M	Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor Descriptor: (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid, HIV-1 Integrase Authors: Lansdon, E.B. Deposit date: 2012-03-06 Release date: 2012-04-25 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.9 Å) Cite: New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action. J.Biol.Chem., 287, 2012

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