PDB: 374 resultsInfo pagesStatus searchChemie searchBIRD

---

4CF9	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ... Authors: Peat, T.S. Deposit date: 2013-11-14 Release date: 2013-11-27 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
4CFC	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[[[(1S)-2-(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 (1.9 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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
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
4CJW	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-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 (1.95 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
4CGD	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid, ACETIC ACID, ... Authors: Peat, T.S. Deposit date: 2013-11-22 Release date: 2013-12-04 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
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
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
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
4CJS	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-23 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
4CHO	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... Authors: Peat, T.S. Deposit date: 2013-12-04 Release date: 2013-12-11 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
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
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
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
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
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
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
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
4CEA	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, 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 (1.8 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CEB	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 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. Deposit date: 2013-11-11 Release date: 2013-11-20 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
4CEO	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-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 (1.9 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CEC	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-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 (1.75 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CHP	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-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 (1.9 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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

<3456789101112131415>