3AVA
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![BU of 3ava by Molmil](/molmil-images/mine/3ava) | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | 登録日 | 2011-03-02 | 公開日 | 2012-01-18 | 最終更新日 | 2013-06-19 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
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3AVC
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![BU of 3avc by Molmil](/molmil-images/mine/3avc) | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | 登録日 | 2011-03-02 | 公開日 | 2012-01-18 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
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5TJR
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![BU of 5tjr by Molmil](/molmil-images/mine/5tjr) | |
3ZSY
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![BU of 3zsy by Molmil](/molmil-images/mine/3zsy) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT2
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![BU of 3zt2 by Molmil](/molmil-images/mine/3zt2) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETATE ION, INTEGRASE, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT0
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![BU of 3zt0 by Molmil](/molmil-images/mine/3zt0) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM, INTEGRASE, SULFATE ION | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSW
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![BU of 3zsw by Molmil](/molmil-images/mine/3zsw) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (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, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSZ
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![BU of 3zsz by Molmil](/molmil-images/mine/3zsz) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT1
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![BU of 3zt1 by Molmil](/molmil-images/mine/3zt1) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZSR
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![BU of 3zsr by Molmil](/molmil-images/mine/3zsr) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (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, CHLORIDE ION, GLYCEROL, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-06-30 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT4
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![BU of 3zt4 by Molmil](/molmil-images/mine/3zt4) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | 1,2-ETHANEDIOL, 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-18 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design Plos One, 7, 2012
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3ZSQ
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![BU of 3zsq by Molmil](/molmil-images/mine/3zsq) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, GLYCEROL, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-06-30 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT3
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![BU of 3zt3 by Molmil](/molmil-images/mine/3zt3) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | 1,2-ETHANEDIOL, 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETIC ACID, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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4CHZ
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![BU of 4chz by Molmil](/molmil-images/mine/4chz) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 1,2-ETHANEDIOL, 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one, ACETATE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-05 | 公開日 | 2013-12-18 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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3ZSO
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![BU of 3zso by Molmil](/molmil-images/mine/3zso) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design | 分子名称: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Deadman, J.J, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L. | 登録日 | 2011-06-30 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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4CJW
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![BU of 4cjw by Molmil](/molmil-images/mine/4cjw) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 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, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-23 | 公開日 | 2014-01-22 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CIG
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![BU of 4cig by Molmil](/molmil-images/mine/4cig) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, INTEGRASE, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-07 | 公開日 | 2014-01-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJS
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![BU of 4cjs by Molmil](/molmil-images/mine/4cjs) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-23 | 公開日 | 2014-01-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CHO
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![BU of 4cho by Molmil](/molmil-images/mine/4cho) | |
4CJF
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![BU of 4cjf by Molmil](/molmil-images/mine/4cjf) | |
4CK1
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![BU of 4ck1 by Molmil](/molmil-images/mine/4ck1) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-23 | 公開日 | 2014-01-22 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CIE
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![BU of 4cie by Molmil](/molmil-images/mine/4cie) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-07 | 公開日 | 2014-01-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CGF
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![BU of 4cgf by Molmil](/molmil-images/mine/4cgf) | |
4CHP
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![BU of 4chp by Molmil](/molmil-images/mine/4chp) | |
4CF8
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![BU of 4cf8 by Molmil](/molmil-images/mine/4cf8) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-14 | 公開日 | 2013-12-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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