3WNF
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![BU of 3wnf by Molmil](/molmil-images/mine/3wnf) | |
3WNG
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![BU of 3wng by Molmil](/molmil-images/mine/3wng) | |
3WNE
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![BU of 3wne by Molmil](/molmil-images/mine/3wne) | |
3WNH
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![BU of 3wnh by Molmil](/molmil-images/mine/3wnh) | |
4NYF
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![BU of 4nyf by Molmil](/molmil-images/mine/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
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4O0J
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![BU of 4o0j by Molmil](/molmil-images/mine/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
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4O5B
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![BU of 4o5b by Molmil](/molmil-images/mine/4o5b) | |
4O55
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![BU of 4o55 by Molmil](/molmil-images/mine/4o55) | |
4CJE
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![BU of 4cje by Molmil](/molmil-images/mine/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
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4CJ4
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![BU of 4cj4 by Molmil](/molmil-images/mine/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
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4CJ5
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![BU of 4cj5 by Molmil](/molmil-images/mine/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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4CJ3
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![BU of 4cj3 by Molmil](/molmil-images/mine/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
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![BU of 4cjf by Molmil](/molmil-images/mine/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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4CJL
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![BU of 4cjl by Molmil](/molmil-images/mine/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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4CJK
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![BU of 4cjk by Molmil](/molmil-images/mine/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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4CJP
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![BU of 4cjp by Molmil](/molmil-images/mine/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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4CJQ
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![BU of 4cjq by Molmil](/molmil-images/mine/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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4CJR
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![BU of 4cjr by Molmil](/molmil-images/mine/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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4CJT
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![BU of 4cjt by Molmil](/molmil-images/mine/4cjt) | |
4CJS
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![BU of 4cjs by Molmil](/molmil-images/mine/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
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4CJV
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![BU of 4cjv by Molmil](/molmil-images/mine/4cjv) | |
4CJW
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![BU of 4cjw by Molmil](/molmil-images/mine/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
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4CJU
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![BU of 4cju by Molmil](/molmil-images/mine/4cju) | |
4CK1
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![BU of 4ck1 by Molmil](/molmil-images/mine/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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4CK2
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![BU of 4ck2 by Molmil](/molmil-images/mine/4ck2) | |