Literature summary for 3.4.23.16 extracted from

da Cunha, E.F.; Sippl, W.; de Castro Ramalho, T.; Ceva Antunes, O.A.; de Alencastro, R.B.; Albuquerque, M.G.
3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes (2009), Eur. J. Med. Chem., 44, 4344-4352.

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Cloned(Commentary)

Cloned (Comment)	Organism
expressed in Escherichia coli	Human immunodeficiency virus 1

Inhibitors

Inhibitors	Comment	Organism
(2S)-N-[(4S,7S,10S,11R,12R,13S)-10-benzyl-11,12-dihydroxy-4-(naphthalen-1-ylmethyl)-2,2-dioxido-5,8-dioxo-14-phenyl-7-(propan-2-yl)-2l6-thia-3,6,9-triazatetradecan-13-yl]-3-methyl-2-[[(2S)-2-[(methylsulfonyl)amino]-3-(naphthalen-1-yl)propanoyl]amino]butanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2R,3R)-2,3-dihydroxybutane-1,4-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-1,6-bis(1,3-benzodioxol-5-yl)-3,4-dihydroxyhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-1,6-bis(2,4-dimethoxyphenyl)-3,4-dihydroxyhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(4-hydroxyphenyl)hexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(4-methoxybenzyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3,3-dimethylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[3-(tert-butylsulfonyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-[[(naphthalen-1-yloxy)acetyl]amino]butanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-[[3-(pyridin-4-ylsulfonyl)propanoyl]amino]butanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis[2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanamide]	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(3S,4R,5R,6S)-4,5-dihydroxy-1,8-di(pyridin-4-yl)octane-3,6-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(3S,4R,5R,6S)-4,5-dihydroxy-1,8-diphenyloctane-3,6-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N,N'-[(6S,7R,8R,9S)-7,8-dihydroxytetradecane-6,9-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
(2S,2'S)-N1,N1'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]butanediamide)	-	Human immunodeficiency virus 1
(3R,6S,9S,10R,11R,12S,15S,18R)-3,9,12,18-tetrabenzyl-10,11-dihydroxy-4,7,14,17-tetraoxo-6,15-di(propan-2-yl)-5,8,13,16-tetraazaicosane-1,20-dioic acid	-	Human immunodeficiency virus 1
(5S,8S,11S,12R,13R,14S,17S)-11,14-dibenzyl-17-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-8-(2-carboxyethyl)-12,13-dihydroxy-2,2-dimethyl-5-(naphthalen-1-ylmethyl)-6,9,16-trioxo-3l6-thia-7,10,15-triazaicosan-20-oic acid 3,3-dioxide	-	Human immunodeficiency virus 1
(S,2S,2'S,3R,3'R)-N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-((S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanamido)-3-hydroxybutanamide)	-	Human immunodeficiency virus 1
(S,2S,2'S,3R,3'R)-N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-((S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanamido)-3-methylpentanamide)	-	Human immunodeficiency virus 1
2,3,4,5,5-pentahydroxy-N-[(2S,5S,8S,9R,10R,11S,14S,17S)-8,11,17-tribenzyl-9,10,20,21,22,23,23-heptahydroxy-3,6,13,16,19-pentaoxo-1-phenyl-5,14-di(propan-2-yl)-4,7,12,15,18-pentaazatricosan-2-yl]pentanamide	-	Human immunodeficiency virus 1
2,5-bis[[(2S)-2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-1,2,5,6-tetradeoxy-1,6-diphenyl-L-iditol	-	Human immunodeficiency virus 1
2,5-bis[[(2S)-2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-2-cyclopentylacetyl]amino]-1,2,5,6-tetradeoxy-1,6-diphenyl-L-iditol	-	Human immunodeficiency virus 1
benzyl [(5S,8S,9R,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-15-methyl-3,6,13-trioxo-1-phenyl-5-(propan-2-yl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate	-	Human immunodeficiency virus 1
N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(pyridin-4-ylmethyl)propanoyl]amino]-3-methylbutanamide)	-	Human immunodeficiency virus 1
pyridin-3-ylmethyl [(5S,8S,9R,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-15-methyl-3,6,13-trioxo-5-(propan-2-yl)-1-(pyridin-3-yl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate	-	Human immunodeficiency virus 1

Organism

Organism	UniProt	Comment	Textmining
Human immunodeficiency virus 1	-	-	-

Purification (Commentary)

Purification (Comment)	Organism
-	Human immunodeficiency virus 1

Synonyms

Synonyms	Comment	Organism
HIV-1 protease	-	Human immunodeficiency virus 1

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.0000003	-	-	Human immunodeficiency virus 1	2,5-bis[[(2S)-2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-2-cyclopentylacetyl]amino]-1,2,5,6-tetradeoxy-1,6-diphenyl-L-iditol
0.0000003	-	-	Human immunodeficiency virus 1	(S,2S,2'S,3R,3'R)-N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-((S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanamido)-3-methylpentanamide)
0.0000003	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.0000003	-	-	Human immunodeficiency virus 1	(S,2S,2'S,3R,3'R)-N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-((S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanamido)-3-hydroxybutanamide)
0.00000034	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(4-methoxybenzyl)propanoyl]amino]-3-methylbutanamide)
0.0000004	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-1,6-bis(1,3-benzodioxol-5-yl)-3,4-dihydroxyhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.0000004	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanamide)
0.0000005	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3,3-dimethylbutanamide)
0.00000074	-	-	Human immunodeficiency virus 1	(5S,8S,11S,12R,13R,14S,17S)-11,14-dibenzyl-17-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-8-(2-carboxyethyl)-12,13-dihydroxy-2,2-dimethyl-5-(naphthalen-1-ylmethyl)-6,9,16-trioxo-3l6-thia-7,10,15-triazaicosan-20-oic acid 3,3-dioxide
0.00000079	-	-	Human immunodeficiency virus 1	N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(pyridin-4-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.00000079	-	-	Human immunodeficiency virus 1	(2S)-N-[(4S,7S,10S,11R,12R,13S)-10-benzyl-11,12-dihydroxy-4-(naphthalen-1-ylmethyl)-2,2-dioxido-5,8-dioxo-14-phenyl-7-(propan-2-yl)-2l6-thia-3,6,9-triazatetradecan-13-yl]-3-methyl-2-[[(2S)-2-[(methylsulfonyl)amino]-3-(naphthalen-1-yl)propanoyl]amino]butanamide)
0.00000085	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide)
0.00000089	-	-	Human immunodeficiency virus 1	2,3,4,5,5-pentahydroxy-N-[(2S,5S,8S,9R,10R,11S,14S,17S)-8,11,17-tribenzyl-9,10,20,21,22,23,23-heptahydroxy-3,6,13,16,19-pentaoxo-1-phenyl-5,14-di(propan-2-yl)-4,7,12,15,18-pentaazatricosan-2-yl]pentanamide
0.000001	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(6S,7R,8R,9S)-7,8-dihydroxytetradecane-6,9-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.0000013	-	-	Human immunodeficiency virus 1	pyridin-3-ylmethyl [(5S,8S,9R,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-15-methyl-3,6,13-trioxo-5-(propan-2-yl)-1-(pyridin-3-yl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate
0.0000014	-	-	Human immunodeficiency virus 1	(3R,6S,9S,10R,11R,12S,15S,18R)-3,9,12,18-tetrabenzyl-10,11-dihydroxy-4,7,14,17-tetraoxo-6,15-di(propan-2-yl)-5,8,13,16-tetraazaicosane-1,20-dioic acid
0.0000017	-	-	Human immunodeficiency virus 1	2,5-bis[[(2S)-2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-1,2,5,6-tetradeoxy-1,6-diphenyl-L-iditol
0.000002	-	-	Human immunodeficiency virus 1	benzyl [(5S,8S,9R,10R,11S,14S)-8,11-dibenzyl-9,10-dihydroxy-15-methyl-3,6,13-trioxo-1-phenyl-5-(propan-2-yl)-2-oxa-4,7,12-triazahexadecan-14-yl]carbamate
0.0000022	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2R,3R)-2,3-dihydroxybutane-1,4-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.0000029	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-bis(4-hydroxyphenyl)hexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.0000032	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]amino]-3-methylbutanamide)
0.000004	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[3-(tert-butylsulfonyl)propanoyl]amino]-3-methylbutanamide)
0.000004	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-[[3-(pyridin-4-ylsulfonyl)propanoyl]amino]butanamide)
0.000015	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide)
0.000018	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-1,6-bis(2,4-dimethoxyphenyl)-3,4-dihydroxyhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.000022	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanamide)
0.000038	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-[[(naphthalen-1-yloxy)acetyl]amino]butanamide)
0.0001	-	-	Human immunodeficiency virus 1	(2S,2'S)-N1,N1'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]butanediamide)
0.00014	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(3S,4R,5R,6S)-4,5-dihydroxy-1,8-di(pyridin-4-yl)octane-3,6-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)
0.00034	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis[2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanamide]
0.00036	-	-	Human immunodeficiency virus 1	(2S,2'S)-N,N'-[(3S,4R,5R,6S)-4,5-dihydroxy-1,8-diphenyloctane-3,6-diyl]bis(2-[[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-methylbutanamide)