PDB: 370 件ウェブページステータス検索Chemie searchBIRD

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3ZSX	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-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate, 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 2024-05-08 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
4AH9	Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification 分子名称: 1,2-ETHANEDIOL, 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE, CHLORIDE ION, ... 著者 Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. 登録日 2012-02-06 公開日 2012-12-19 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
4AHR	Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification 分子名称: 3-(1,3-benzodioxol-5-yl)propanoic acid, ACETIC ACID, GLYCEROL, ... 著者 Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. 登録日 2012-02-07 公開日 2012-12-19 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
4AHV	Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification 分子名称: 1,2-ETHANEDIOL, 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine, ACETIC ACID, ... 著者 Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. 登録日 2012-02-07 公開日 2012-12-19 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
4AHT	Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification 分子名称: 1,2-ETHANEDIOL, 1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... 著者 Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. 登録日 2012-02-07 公開日 2012-12-19 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
4AHS	Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification 分子名称: 1,2-ETHANEDIOL, 1-BENZOFURAN-7-CARBOXYLIC ACID, ACETATE ION, ... 著者 Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. 登録日 2012-02-07 公開日 2012-12-19 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
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
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
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
3ZSV	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)-[(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, ... 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
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
4AHU	Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification 分子名称: 1,2-ETHANEDIOL, 1H-INDOLE-3-CARBOXYLIC ACID, ACETIC ACID, ... 著者 Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. 登録日 2012-02-07 公開日 2012-12-19 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
3ZCM	Small molecule inhibitors of the LEDGF site of HIV integrase identified by fragment screening and structure based design. 分子名称: 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, GLYCEROL, ... 著者 Peat, T.S. 登録日 2012-11-21 公開日 2012-12-05 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
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
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
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
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
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
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
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
4CEZ	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 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. 登録日 2013-11-13 公開日 2013-11-27 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
4CF1	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 分子名称: (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-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, ... 著者 Peat, T.S. 登録日 2013-11-13 公開日 2013-12-18 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
4CFB	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 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. 登録日 2013-11-14 公開日 2013-11-27 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
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
4CF9	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 分子名称: (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, ... 著者 Peat, T.S. 登録日 2013-11-14 公開日 2013-11-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (2.1 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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