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(2S)-3-(biphenyl-4-yl)-2-((3S)-2-mercapto-3-methylpentanamido)propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[(2-sulfanylpropanoyl)amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[(sulfanylacetyl)amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[[(2R)-2-sulfanylbutanoyl]amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[[(2R)-3-methyl-2-sulfanylbutanoyl]amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[[(2S)-2-phenyl-2-sulfanylacetyl]amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[[(2S)-2-sulfanylhexanoyl]amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
-
(2S)-3-biphenyl-4-yl-2-[[cyclobutyl(sulfanyl)acetyl]amino]propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((2R,3R)-2-mercapto-3-methylpentanamido)propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((R)-2-cyclohexyl-2-mercaptoacetamido)propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((R)-2-cyclopentyl-2-mercaptoacetamido)propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-3-(naphthalen-2-yl)propanamido)propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4,4-dimethylpentanamido)propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4-methylpentanamido)propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4-phenylbutanamido)propanoic acid
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(S)-3-(biphenyl-4-yl)-2-((R)-3-cyclohexyl-2-mercaptopropanamido)propanoic acid
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(S,S)-2-[1-carboxy-2-[3-(3,5-dichlorobenzyl)-3H-inidazol-4-yl]-ethylamino]-4-methylpentanoic acid
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MLN-4760
(S,S)-2-{1-carboxy-2-[3-(3,5-dichlorobenzyl)-3H-imidazol-4-yl]-ethylamino}-4-methylpentanoic acid
i.e MLN-4760
1,3,8-trihydroxy-6-methylanthraquinone
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1,3,8-trihydroxy-6-methylanthraquinone (emodin) blocks interaction between the SARS corona virus spike protein and its receptor angiotensin-converting enzyme 2, 94.12% inhibition at 0.05 mM
1,4-bis-(1-anthraquinonylamino)-anthraquinone
-
slight inhibition
1,8,dihydroxy-3-carboxyl-9,10-anthraquinone
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1,8,dihydroxy-3-carboxyl-9,10-anthraquinone (rhein) exhibits slight inhibition
10-hydroxyusambarensine
binding energy -10.4 kcal/mol, and binding energy to SARS-CoV-2 spike protein is -9.4 kcal/mol
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1N-08795
-
90% inhibition at 0.2 mM
1N-26923
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93% inhibition at 0.2 mM
1N-27714
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89% inhibition at 0.2 mM
1N-28616
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93% inhibition at 0.2 mM
1S-90995
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11% inhibition at 0.2 mM
1S-91206
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75% inhibition at 0.2 mM
2-benzyl-3-(hydroxy-pyrrolidin-2-yl-phosphinoyl)-propionic acid
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2-benzyl-3-[(1-benzyloxycarbonylamino-2-phenyl-ethyl)-hydroxy-phosphinoyl]-propionic acid
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2-benzyl-3-[(1-benzyloxycarbonylamino-3-methyl-butyl)-hydroxy-phosphinoyl]-propionic acid
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2-benzyl-3-[(1-benzyloxycarbonylamino-ethyl)-hydroxy-phosphinoyl]-propionic acid
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2-methylphenyl-benzylsuccinic acid
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2-[(2-carboxy-3-phenyl-propyl)-hydroxy-phosphinoyl]-pyrrolidine-1-carboxylic acid benzyl ester
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2-[(2-carboxy-4-methyl-pentyl)-hydroxy-phosphinoyl]-pyrrolidine-1-carboxylic acid benzyl ester
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2-[(2-carboxy-propyl)-hydroxy-phosphinoyl]-pyrrolidine-1-carboxylic acid benzyl ester
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3,4-dimethylphenyl-benzylsuccinic acid
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3,5-dichloro-benzylsuccinate
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3,5-dimethylphenyl-benzylsuccinic acid
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3-([1-[2-acetylamino-3-(1H-imidazol-4-yl)-propionylamino]-3-methyl-butyl]-hydroxy-phosphinoyl)-2-(3-phenyl-isoxazol-5-ylmethyl)-propionic acid
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3-([1-[2-acetylamino-3-(1H-imidazol-4-yl)-propionylamino]-3-methyl-butyl]-hydroxy-phosphinoyl)-2-benzyl-propionic acid
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3-([1-[2-acetylamino-3-(1H-imidazol-4-yl)-propionyl]-pyrrolidin-2-yl]-hydroxy-phosphinoyl)-2-(3-phenyl-isoxazol-5-ylmethyl)-propionic acid
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3-([1-[2-acetylamino-3-(1H-imidazol-4-yl)-propionyl]-pyrrolidin-2-yl]-hydroxy-phosphinoyl)-2-benzyl-propionic acid
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3-([1-[2-acetylamino-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidin-2-yl]-hydroxy-phosphinoyl)-2-benzyl-propionic acid
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3-methylphenyl-benzylsuccinic acid
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3-[(1-amino-2-phenyl-ethyl)-hydroxy-phosphinoyl]-2-benzylpropionic acid
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3-[(1-amino-3-methyl-butyl)-hydroxy-phosphinoyl]-2-benzylpropionic acid
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3-[(1-amino-ethyl)-hydroxy-phosphinoyl]-2-benzyl-propionic acid
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3-[[1-(2-acetylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-hydroxy-phosphinoyl]-2-benzyl-propionic acid
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3-[[1-(2-acetylamino-3-phenyl-propionyl)-pyrrolidin-2-yl]-hydroxy-phosphinoyl]-2-benzyl-propionic acid
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3-[[1-(2-acetylamino-4-methyl-pentanoyl)-pyrrolidin-2-yl]-hydroxy-phosphinoyl]-2-(3-phenyl-isoxazol-5-ylmethyl)-propionic acid
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3-[[1-(2-acetylamino-4-methyl-pentanoyl)-pyrrolidin-2-yl]-hydroxy-phosphinoyl]-2-benzyl-propionic acid
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3-[[1-(2-acetylamino-4-methyl-pentanoylamino)-2-phenylethyl]-hydroxy-phosphinoyl]-2-benzyl-propionic acid
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3-[[1-(2-acetylamino-6-amino-hexanoyl)-pyrrolidin-2-yl]-hydroxy-phosphinoyl]-2-benzyl-propionic acid
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3-[[1-(2-acetylamino-propionyl)-pyrrolidin-2-yl]-hydroxyphosphinoyl]-2-benzyl-propionic acid
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3S-95223
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40% inhibition at 0.2 mM
4-acetylamino-5-[2-[(2-carboxy-3-phenyl-propyl)-hydroxyphosphinoyl]-pyrrolidin-1-yl]-5-oxo-pentanoic acid
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4-methylphenyl-benzylsuccinic acid
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4-nitrophenyl-benzylsuccinic acid
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4S-14713
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70% inhibition at 0.2 mM
4S-16659
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76% inhibition at 0.2 mM
5,7-dihydroxyflavone
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5,7-dihydroxyflavone (chrysin) is a weak inhibitor
5115980
-
1% inhibition at 0.2 mM
6-gingerol
inhibition of the ACE2 enzyme
7490938
-
20% inhibition at 0.2 mM
7850455
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20% inhibition at 0.2 mM
7857351
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27% inhibition at 0.2 mM
7870029
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11% inhibition at 0.2 mM
Ac-GDYSHCSPLRYYPWWKCTYPDPEGGG-NH2
strong inhibition, most potent inhibitory peptide, i.e. DX600
Ac-GDYSHCSPLRYYPWWPDPEGGG-NH2
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i.e. DX600
amentoflvaone
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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Amphotericin B
binding affinity -10.50 kcal/mol, favorable binding modes, critical interactions, and pharmaceutical properties
andrographolide
inhibition of the ACE2 enzyme
angiotensin II C-terminal analogs
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screening of a library of angiotensin II C-terminal analogs identifies a number of tetrapeptides with increased ACE2 inhibition, and identifies residues critical to the binding of angiotensin II to the active site of ACE2
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anthraquinone
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slight inhibition
apigenin
inhibition of the ACE2 enzyme
arbidol
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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artemisnin
inhibition of the ACE2 enzyme
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asparoside C
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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AY-NH2
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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benzyl (6aS,9aS)-10-benzyl-4-[benzyl(methyl)amino]-8-(cyclopropanecarbonyl)-6a,7,8,9,9a,10-hexahydrocyclopenta[b]pyrimido[4,5-e][1,4]diazepine-6(5H)-carboxylate
inhibits the protein-protein interaction between ACE2 and the receptor-binding domain of SARS-CoV-2 spike protein and suppresses SARS-CoV-2 infection in cultured cells by inhibiting viral entry via the modulation of ACE2. The compound does not have any adverse effect on ACE2 function
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benzyl (6aS,9aS)-4-[benzyl(methyl)amino]-10-[(4-chlorophenyl)methyl]-8-(cyclopropanecarbonyl)-6a,7,8,9,9a,10-hexahydrocyclopenta[b]pyrimido[4,5-e][1,4]diazepine-6(5H)-carboxylate
inhibits the protein-protein interaction between ACE2 and the receptor-binding domain of SARS-CoV-2 spike protein and suppresses SARS-CoV-2 infection in cultured cells by inhibiting viral entry via the modulation of ACE2. The compound does not have any adverse effect on ACE2 function
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benzyl (6aS,9aS)-4-[benzyl(methyl)amino]-8-(cyclopropanecarbonyl)-10-[(4-methylphenyl)methyl]-6a,7,8,9,9a,10-hexahydrocyclopenta[b]pyrimido[4,5-e][1,4]diazepine-6(5H)-carboxylate
inhibits the protein-protein interaction between ACE2 and the receptor-binding domain of SARS-CoV-2 spike protein and suppresses SARS-CoV-2 infection in cultured cells by inhibiting viral entry via the modulation of ACE2. The compound does not have any adverse effect on ACE2 function
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benzylsuccinate
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essentially abolishes the formation of Ang(1-9) by ACE2
Berberine
inhibition of the ACE2 enzyme
beta-sitosterol
inhibition of the ACE2 enzyme
bis-demethoxy curcumin
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
cepharanthine
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
chebulagic acid
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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chrysin
shows a strong affinity for the active site of ACE2, ACE2-inhibitor complexes display structural stability with suitable binding energies. The interaction of chrysin with Phe40, Asp350, and Gly352 on ACE2 can interfere with the binding of SARS-CoV-2
crisimaritin
inhibition of the ACE2 enzyme
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cryptoquindoline
binding energy -9.9 kcal/mol, and binding energy to SARS-CoV-2 spike protein is -9.5 kcal/mol
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cryptospirolepine
binding energy -10.7 kcal/mol, and binding energy to SARS-CoV-2 spike protein is -10.6 kcal/mol
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Cu2+
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69% inhibition at 0.01 mM
cucurbitacin B
inhibition of the ACE2 enzyme
curcumin
inhibition of the ACE2 enzyme
cyclohexyl-benzylsuccinic acid
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cynaropicrin
inhibition of the ACE2 enzyme
darunavir
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
denopamine
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
dicyclohexyl-benzylsuccinic acid
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digitoxin
binding affinity -11.25 kcal/mol, favorable binding modes, critical interactions, and pharmaceutical properties
dithymoquinone
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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DRVYIYbetaPF
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angiotensin II chimera prepared by combining key elements of ACE2 binding and proteolytic stability, 90% inhibition at 10 microM and complete resistance to cleavage over 5 h
DRVYIYPF
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angiotensin II chimera prepared by combining key elements of ACE2 binding and proteolytic stability, 96% inhibition at 10 microM and 18% cleavage over 5h
ergoloid
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
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eriodictyol
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
Evans blue
inhibits viral replication in a Vero-E6 cell-based SARS-CoV-2 infection assay
favipiravir
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
glycyrrhizinate
binding affinity -11.75 kcal/mol, favorable binding modes, critical interactions, and pharmaceutical properties
hesperidin
inhibition of the ACE2 enzyme; inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
hispudulin
inhibition of the ACE2 enzyme
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hypericin
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
Ile-Pro-Pro
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inhibits EC 3.4.15.1 at one-thousandth of the concentration needed to inhibit ACE2
isocryptolepine
binding energy to SARS-CoV-2 spike protein is -9.7 kcal/mol
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isoniazid pyruvate
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
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isothymol
inhibition of the ACE2 enzyme
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Leu-Pro-Pro
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inhibits EC 3.4.15.1 at one-thousandth of the concentration needed to inhibit ACE2
lumacaftor
inhibits viral replication in a Vero-E6 cell-based SARS-CoV-2 infection assay
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luteolin
shows a strong affinity for the active site of ACE2, ACE2-inhibitor complexes display structural stability with suitable binding energies
menthol
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
methylene blue
binding energy -4.89 kcal/mol, KD value 0.621mM
N-acetyl-D-glucosamine
binding energy -5.6 kcal/mol
N-[(1S)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-L-histidine
enzyme-specific inhibitor
N-[(1S)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorophenyl)-L-histidine
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i.e. C16, a ACE2 specific inhibitor
naringin
inhibition of the ACE2 enzyme
neoandrographolide
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
Nitrofurantoin
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
orientin
inhibition of the ACE2 enzyme
paritaprevir
inhibition of the ACE2 enzyme
phenylbenzylsuccinic acid
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PHVF
-
angiotensin II analog, shows almost saturating levels of inhibition at the screening concentration of 100 microm
piceatannol
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
pimozide
effectively binds to the ACE2 binding site for SARS-CoV-2 spike protein, does not show stability during molecular dynamics simulation
pseudojervine
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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PYPF
-
angiotensin II analog, shows almost saturating levels of inhibition at the screening concentration of 100 microm
PYVF
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angiotensin II analog, shows almost saturating levels of inhibition at the screening concentration of 100 microm
quercetin-3-O-galatosyl-rhamnosyl-glucoside
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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Quinacrine
KD value 0.102 mM
Rapamycin
binding affinity -10.57 kcal/mol, favorable binding modes, critical interactions, and pharmaceutical properties
raspberry ketone
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
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rifaximin
binding affinity -10.54 kcal/mol, favorable binding modes, critical interactions, and pharmaceutical properties
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rutin
inhibition of the ACE2 enzyme
rutin DAB10
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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saikosaponin A
inhibition of the ACE2 enzyme
sennoside A
binding energy -4.51 kcal/mol, KD value 0.041 mM
sodium lifitegrast
inhibits viral replication in a Vero-E6 cell-based SARS-CoV-2 infection assay
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spinochrome A
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
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strychnopentamine
binding energy -9.9 kcal/mol
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sunitinib
KD value 0.781 mM
T0507-4963
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41% inhibition at 0.2 mM
T0513-5544
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4% inhibition at 0.2 mM
T0515-3007
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13% inhibition at 0.2 mM
telmisartan
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specific angiotensin II type 1 receptor blocker
thymoquinone
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
Ursodeoxycholic acid
effectively binds to the ACE2 binding site for SARS-CoV-2 spike protein, does not show stability during molecular dynamics simulation
Val-Pro-Pro
-
inhibits EC 3.4.15.1 at one-thousandth of the concentration needed to inhibit ACE2
varenicline
binding energy -4.42 kcal/mol, KD value 0.017 mM
-
vitexin
inhibition of the ACE2 enzyme
angiotensin I
-
Cl-
inhibition is substrate dependent, inhibitory with substrate angiotensin II
Cl-
ACE2 activity is regulated by chloride ions. The presence of chloride increases the hydrolysis of angiotensin I by ACE2, but inhibits cleavage of the vasoconstrictor angiotensin II
DX600
-
IC50: 10 nM
DX600
-
competitive inhibitor, 0.1 mM
DX600
-
competitive inhibitor, 0.1 mM
DX600
-
0.01 mM, 99% inhibition
DX600
-
a decrease in thrombus ACE2 activity is associated with increased thrombus formation in nude mice
DX600
-
competitive inhibitor, 0.1 mM
DX600
-
a decrease in thrombus ACE2 activity is associated with increased thrombus formation in spontaneously hypertensive rats
EDTA
no inhibition by benzylsuccinate, no inhibition by lisinopril, no inhibition by captopril, no inhibition by enalaprilat
EDTA
-
complete inhibition at 10 mM
hydroxychloroquine
docks at the active site of the Human ACE2 receptor as a possible way of inhibition; malaria drug hydroxychloroquine docks at the active site of the human ACE2 receptor as a possible way of inhibition, with a docking score and glide energy of -6.34 and -49.34 kcal/mol, respectively. Hydroxychloroquine forms two hydrogen bond interactions with active site amino acids of Asp367 and Asn277 at distances of 2.65 A and 2.85 A, respectively. In addition, pi-pi interactions are also observed from the active site of His345, and ionic interactions are found with Lys363
hydroxychloroquine
potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
ivermectin
inhibition of the ACE2 enzyme; potential inhibitor of the SARS-CoV-2-S protein:ACE2 complex
ivermectin
binding affinity -10.87 kcal/mol, favorable binding modes, critical interactions, and pharmaceutical properties
MLN 4760
-
IC50: 3 nM
MLN-4760
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i.e. (SS) 2-[(1)-carboxy-2-[3-(3,5-dichlorobenzyl)-3H-imidazol-4-yl]ethylamino]-4-methyl-pentanoic acid, IC50: 0.44 nM
MLN-4760
ACE2-specific inhibitor. Inhibition of wild-type ACE2 was sensitive to chloride concentration
MLN-4760
i.e. ((S,S)-2-[1-carboxy-2-[3-(3,5-dichlorobenzyl)-3H-imidazol4-yl]-ethylamino]-4-methylpentanoic acid)
MLN-4760
inhibitor of SARS-CoV-2-(receptor binding domain):ACE2 complex
MLN-4760
binding energy -7.0 kcal/mol
MLN-4760
-
total inhibition at 0.01 mM
MLN-4760
-
specific inhibitor, 1 mM
Pro-Phe
-
IC50: 0.15 mM
quercetin
inhibition of the ACE2 enzyme
quercetin
KD value 0.130 mM
additional information
no inhibition by lisinopril
-
additional information
no inhibition by captopril
-
additional information
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no inhibition by captopril
-
additional information
no inhibition by enalaprilat
-
additional information
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no inhibition by enalaprilat
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additional information
no inhibition by lisinopril, no inhibition by captopril, no inhibition by enalaprilat
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additional information
construction of 6 constrained peptide libraries, selected from peptide libraries displayed on phage, peptides, 21-27 amino acids, with inhibitory effects on the enzyme, specificity and stability, selection of inhibitory sequence motifs, best CXPXRXXPWXXC, overview
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additional information
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construction of 6 constrained peptide libraries, selected from peptide libraries displayed on phage, peptides, 21-27 amino acids, with inhibitory effects on the enzyme, specificity and stability, selection of inhibitory sequence motifs, best CXPXRXXPWXXC, overview
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additional information
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carboxylalkyl compounds cilazaprilat, indolaprilat, perindoprilat, quinaprilat and spiraprilat, the thiol compounds rentiapril and zofenapril, and the phosphoryl compounds ceranopril and fosinoprilat fail to inhibit the hydrolysis of either angiotensin I or angiotensin II by ACE2 at concentrations that abolished activity of EC 3.4.15.1
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additional information
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ACE-2 mRNA and activity are severely downregulated in lung fibrosis
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additional information
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not inhibited by captopri and lisinopril
-
additional information
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not inhibited by Ca2+, Cd2+, Co2+, Mg2+, Mn2+, and Zn2+
-
additional information
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GM6001 does not have any effect on the activity of ACE2 and little effect on basal shedding of ACE2
-
additional information
-
not inhibited by rentiapril, ceranopril, indolaprilat, zofenoprilat, spiraprilat, quinaprilat, perindoprilat, fosinoprilat, cilazaprilat, captopril, lisinopril, and enalaprilat
-
additional information
identification of compounds that bind to either the angiotensin converting enzyme 2 (ACE2) and/or the SARS-CoV-2 spike protein receptor binding domain (SARS-CoV-2 spike protein RBD). All 22 identified compounds provide scaffolds for the development of new chemical entities for the treatment of COVID-19
-
additional information
-
identification of compounds that bind to either the angiotensin converting enzyme 2 (ACE2) and/or the SARS-CoV-2 spike protein receptor binding domain (SARS-CoV-2 spike protein RBD). All 22 identified compounds provide scaffolds for the development of new chemical entities for the treatment of COVID-19
-
additional information
inhibitors of SARS-CoV-2:ACE2 binding
-
additional information
ACE2 activity is not regulated by ibuprofen, flurbiprofen, etoricoxib or paracetamol
-
additional information
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ACE-2 mRNA and activity are severely downregulated in lung fibrosis
-
additional information
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the Spike protein of the SARS-coronavirus reduces ACE2 expression
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additional information
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not inhibited by captopril and benzyloxycarbonyl-Pro-Pro
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additional information
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central angiotensin II type 1 receptors reduce ACE2 expression/activity in hypertensive mice
-
additional information
ACE2 activity in plasma is not altered by ibuprofen treatment
-
additional information
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rampiril does not influence the mRNA content in renal tubules
-
additional information
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ACE-2 mRNA and activity are severely downregulated in lung fibrosis
-
additional information
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ACE2 is insensitive to ACE inhibitors
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additional information
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chronic cigarette smoke administration causes an reduction in ACE2 activity and increases angiotensin II levels in the lung
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