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Literature summary for 3.4.23.16 extracted from

  • Ganguly, A.K.; Alluri, S.S.; Caroccia, D.; Biswas, D.; Wang, C.H.; Kang, E.; Zhang, Y.; McPhail, A.T.; Carroll, S.S.; Burlein, C.; Munshi, V.; Orth, P.; Strickland, C.
    Design, synthesis, and X-ray crystallographic analysis of a novel class of HIV-1 protease inhibitors (2011), J. Med. Chem., 54, 7176-7183.
    View publication on PubMed

Crystallization (Commentary)

Crystallization (Comment) Organism
HIV-1 protease in complex with inhibitor tert-butyl N-[(1R,2S)-1-benzyl-3-[(4S)-7-fluoro-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]-2-hydroxypropyl]carbamate, hanging drop vapor diffusion method, in 0.5 M NaCl, acetate buffer, pH 5.5 Human immunodeficiency virus 1

Inhibitors

Inhibitors Comment Organism Structure
(5S)-N-[(1R,2S)-1-benzyl-3-[(4S)-7-fluoro-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]-2-hydroxypropyl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
-
Human immunodeficiency virus 1
allyl N-[(1R,2S)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate
-
Human immunodeficiency virus 1
darunavir
-
Human immunodeficiency virus 1
ethyl N-[(1R,2S)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate
-
Human immunodeficiency virus 1
phenyl N-[(1R,2S)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate
-
Human immunodeficiency virus 1
tert-butyl N-[(1R,2S)-1-benzyl-3-[(4S)-7-fluoro-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]-2-hydroxypropyl]carbamate
-
Human immunodeficiency virus 1
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1lambda6,-2-benzothiazepin-2-yl]propyl]carbamate
-
Human immunodeficiency virus 1
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1lambda6,-2-benzothiazepin-2-yl]propyl]carbamate
-
Human immunodeficiency virus 1
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4S)-7-methoxy-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate
-
Human immunodeficiency virus 1

Organism

Organism UniProt Comment Textmining
Human immunodeficiency virus 1
-
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
Val-Ser-Gln-Asn-(2-naphthylalanine)-Pro-Ile-Val + H2O
-
Human immunodeficiency virus 1 ?
-
?

Synonyms

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

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.000019
-
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4S)-7-methoxy-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate in 50 mM sodium acetate, pH 5.5, 100 mM NaCl, 1 mg/ml bovine serum albumin, at 30°C Human immunodeficiency virus 1
0.00002
-
tert-butyl N-[(1R,2S)-1-benzyl-3-[(4S)-7-fluoro-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]-2-hydroxypropyl]carbamate in 50 mM sodium acetate, pH 5.5, 100 mM NaCl, 1 mg/ml bovine serum albumin, at 30°C Human immunodeficiency virus 1
0.000027
-
allyl N-[(1R,2S)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate in 50 mM sodium acetate, pH 5.5, 100 mM NaCl, 1 mg/ml bovine serum albumin, at 30°C Human immunodeficiency virus 1
0.000034
-
ethyl N-[(1R,2S)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate in 50 mM sodium acetate, pH 5.5, 100 mM NaCl, 1 mg/ml bovine serum albumin, at 30°C Human immunodeficiency virus 1
0.0001
-
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1lambda6,-2-benzothiazepin-2-yl]propyl]carbamate in 50 mM sodium acetate, pH 5.5, 100 mM NaCl, 1 mg/ml bovine serum albumin, at 30°C Human immunodeficiency virus 1
0.000186
-
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1lambda6,-2-benzothiazepin-2-yl]propyl]carbamate in 50 mM sodium acetate, pH 5.5, 100 mM NaCl, 1 mg/ml bovine serum albumin, at 30°C Human immunodeficiency virus 1
0.00035
-
phenyl N-[(1R,2S)-1-benzyl-2-hydroxy-3-[(4S)-4-methyl-1,1-dioxo-1,3,4,5-tetrahydro-2H-1lambda6,2-benzothiazepin-2-yl]propyl]carbamate in 50 mM sodium acetate, pH 5.5, 100 mM NaCl, 1 mg/ml bovine serum albumin, at 30°C Human immunodeficiency virus 1