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3ZSZ
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BU of 3zsz by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM, ACETATE ION, CHLORIDE ION, ...
Authors: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.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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.
Descriptor: 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2012-11-21
Release date:2012-12-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
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BU of 3zt1 by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
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, 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.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
4CF9
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BU of 4cf9 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-11-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CFC
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BU of 4cfc by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-11-27
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
4CF0
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BU of 4cf0 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-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, ...
Authors:Peat, T.S.
Deposit date:2013-11-13
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CEZ
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BU of 4cez by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-13
Release date:2013-11-27
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
4CF1
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BU of 4cf1 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-13
Release date:2013-12-18
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
4CFB
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BU of 4cfb by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-11-27
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
3ZSY
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BU of 3zsy by Molmil
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
Descriptor: (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ...
Authors: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.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
4CEA
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BU of 4cea by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CEC
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BU of 4cec by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CER
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BU of 4cer by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CFA
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BU of 4cfa by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid, INTEGRASE, SULFATE ION
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-11-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CF8
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BU of 4cf8 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-12-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CF2
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BU of 4cf2 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, INTEGRASE, SULFATE ION
Authors:Peat, T.S.
Deposit date:2013-11-13
Release date:2013-11-20
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
4CED
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BU of 4ced by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CEQ
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BU of 4ceq by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CEB
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BU of 4ceb by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CEO
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BU of 4ceo by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CEF
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BU of 4cef by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
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
4CEE
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BU of 4cee by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-27
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
4CES
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BU of 4ces by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CFD
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BU of 4cfd by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-11-27
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
4CE9
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BU of 4ce9 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ACETIC ACID, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014

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