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3NF8
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BU of 3nf8 by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
Descriptor: 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ...
Authors:Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
Deposit date:2010-06-09
Release date:2011-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3OVN
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BU of 3ovn by Molmil
Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase
Descriptor: 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine, CADMIUM ION, POL polyprotein, ...
Authors:Wielens, J, Chalmers, D.K, Headey, S.J, Deadman, J.J, Rhodes, D.K, Parker, M.W, Scanlon, M.J.
Deposit date:2010-09-16
Release date:2011-03-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1
Chemmedchem, 6, 2011
3NF9
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BU of 3nf9 by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
Descriptor: 1,2-ETHANEDIOL, 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
Authors:Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
Deposit date:2010-06-10
Release date:2011-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
4CHZ
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BU of 4chz by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one, ACETATE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-05
Release date:2013-12-18
Last modified:2024-01-31
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
4CGD
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BU of 4cgd by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid, ACETIC ACID, ...
Authors:Peat, T.S.
Deposit date:2013-11-22
Release date:2013-12-04
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
4CHY
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BU of 4chy by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
Authors:Peat, T.S.
Deposit date:2013-12-04
Release date:2013-12-18
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
4CIG
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BU of 4cig by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-07
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
4CJE
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BU of 4cje by Molmil
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
4CJS
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BU of 4cjs by Molmil
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
4CHO
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BU of 4cho by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-12-04
Release date:2013-12-11
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
4CJL
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BU of 4cjl by Molmil
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
4CJV
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BU of 4cjv by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ...
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
4CGI
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BU of 4cgi by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-25
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.07 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid, ACETATE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-04
Release date:2013-12-11
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
4CJ5
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BU of 4cj5 by Molmil
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
4CGH
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BU of 4cgh by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-25
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CGG
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BU of 4cgg by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-25
Release date:2013-12-04
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
4CJU
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BU of 4cju by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-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 (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJ3
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BU of 4cj3 by Molmil
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
4CJF
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BU of 4cjf by Molmil
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
4CJR
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BU of 4cjr by Molmil
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
4CJQ
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BU of 4cjq by Molmil
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
4CK1
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BU of 4ck1 by Molmil
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
4CIE
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BU of 4cie by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-07
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
4CK3
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BU of 4ck3 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-24
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014

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