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PDB: 306 件
4CF8
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BU of 4cf8 by Molmil
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
3ZCM
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BU of 3zcm by Molmil
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
4CHP
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BU of 4chp by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
著者Peat, T.S.
登録日2013-12-04
公開日2013-12-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJ4
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BU of 4cj4 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-19
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
4CJW
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BU of 4cjw by Molmil
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
4CEB
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BU of 4ceb by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
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.
登録日2013-11-11
公開日2013-11-20
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
4CEO
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BU of 4ceo by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: (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, ...
著者Peat, T.S.
登録日2013-11-11
公開日2013-11-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4BVT
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BU of 4bvt by Molmil
Cyanuric acid hydrolase: evolutionary innovation by structural concatenation
分子名称: BARBITURIC ACID, CYANURIC ACID AMIDOHYDROLASE, DI(HYDROXYETHYL)ETHER, ...
著者Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C.
登録日2013-06-28
公開日2013-07-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Mol.Microbiol., 88, 2013
4CEA
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BU of 4cea by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
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.
登録日2013-11-11
公開日2013-11-20
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
4CHZ
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BU of 4chz by Molmil
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
4CGD
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BU of 4cgd by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid, ACETIC ACID, ...
著者Peat, T.S.
登録日2013-11-22
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CIG
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BU of 4cig by Molmil
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
4CHY
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BU of 4chy by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
著者Peat, T.S.
登録日2013-12-04
公開日2013-12-18
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
4CJE
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BU of 4cje by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-19
公開日2014-01-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJS
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BU of 4cjs by Molmil
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
4CHO
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BU of 4cho by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ...
著者Peat, T.S.
登録日2013-12-04
公開日2013-12-11
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
4CJL
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BU of 4cjl by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-21
公開日2014-01-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJV
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BU of 4cjv by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ...
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
4CGI
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BU of 4cgi by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-11-25
公開日2013-12-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CHN
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BU of 4chn by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid, ACETATE ION, ...
著者Peat, T.S.
登録日2013-12-04
公開日2013-12-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJQ
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BU of 4cjq by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-12-22
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
4CK1
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BU of 4ck1 by Molmil
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
4CJ5
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BU of 4cj5 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-19
公開日2014-01-08
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
4CIF
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BU of 4cif by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, 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 (1.8 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJK
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BU of 4cjk by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-21
公開日2014-01-08
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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件を2024-11-06に公開中

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