PDB: 364 resultsInfo pagesStatus searchChemie searchBIRD

---

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
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
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
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
4O5B	HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid Descriptor: (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid, Integrase, SULFATE ION Authors: Feng, L, Kvaratskhelia, M. Deposit date: 2013-12-19 Release date: 2014-07-02 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (2.37 Å) Cite: A New Class of Multimerization Selective Inhibitors of HIV-1 Integrase. Plos Pathog., 10, 2014
4O55	HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid Descriptor: (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid, Integrase, SULFATE ION Authors: Feng, L, Kvaratskhelia, M. Deposit date: 2013-12-19 Release date: 2014-07-02 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (2.24 Å) Cite: A New Class of Multimerization Selective Inhibitors of HIV-1 Integrase. Plos Pathog., 10, 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
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
4O0J	HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid Descriptor: (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid, Integrase, SULFATE ION Authors: Feng, L, Kvaratskhelia, M. Deposit date: 2013-12-13 Release date: 2014-07-02 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (2.05 Å) Cite: A New Class of Multimerization Selective Inhibitors of HIV-1 Integrase. Plos Pathog., 10, 2014
4NYF	HIV integrase in complex with inhibitor Descriptor: (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION, Integrase Authors: Coulombe, R, Fader, L. Deposit date: 2013-12-10 Release date: 2014-06-25 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1. ACS Med Chem Lett, 5, 2014
3WNH	Cyclic hexapeptide PKZDNv in complex with HIV-1 integrase Descriptor: CADMIUM ION, CHLORIDE ION, Gag-Pol polyprotein, ... Authors: Wielens, J, Chalmers, D.K, Parker, M.W. Deposit date: 2013-12-10 Release date: 2013-12-25 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Hexapeptide mimetics of LEDGF in complex with HIV-1 integrase to be published
3WNF	Cyclic hexapeptide CKIDNC in complex with HIV-1 integrase Descriptor: CADMIUM ION, CHLORIDE ION, CKIDNC peptide, ... Authors: Wielens, J, Chalmers, D.K, Parker, M.W. Deposit date: 2013-12-09 Release date: 2013-12-25 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Hexapeptide mimetics of LEDGF in complex with HIV-1 integrase to be published
3WNG	Cyclic hexapeptide PKIDNp in complex with HIV-1 integrase Descriptor: CADMIUM ION, CHLORIDE ION, Gag-Pol polyprotein, ... Authors: Wielens, J, Chalmers, D.K, Parker, M.W. Deposit date: 2013-12-09 Release date: 2013-12-25 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Hexapeptide mimetics of LEDGF in complex with HIV-1 integrase to be published
3WNE	Cyclic hexapeptide PKIDNG in complex with HIV-1 integrase Descriptor: CADMIUM ION, CHLORIDE ION, Gag-Pol polyprotein, ... Authors: Wielens, J, Chalmers, D.K, Parker, M.W. Deposit date: 2013-12-09 Release date: 2013-12-25 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Hexapeptide mimetics of LEDGF in complex with HIV-1 integrase to be published
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
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
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
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
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
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
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
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
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
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
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

<123456789101112131415>