Literature summary for 3.4.17.23 extracted from

Deaton, D.N.; Gao, E.N.; Graham, K.P.; Gross, J.W.; Miller, A.B.; Strelow, J.M.
Thiol-based angiotensin-converting enzyme 2 inhibitors: P1 modifications for the exploration of the S1 subsite (2008), Bioorg. Med. Chem. Lett., 18, 732-737.

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Inhibitors

Inhibitors	Comment	Organism	Structure
(2S)-3-(biphenyl-4-yl)-2-((3S)-2-mercapto-3-methylpentanamido)propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[(2-sulfanylpropanoyl)amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[(sulfanylacetyl)amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[[(2R)-2-sulfanylbutanoyl]amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[[(2R)-3-methyl-2-sulfanylbutanoyl]amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[[(2S)-2-phenyl-2-sulfanylacetyl]amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[[(2S)-2-sulfanylhexanoyl]amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid	-	Homo sapiens
(2S)-3-biphenyl-4-yl-2-[[cyclobutyl(sulfanyl)acetyl]amino]propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((2R,3R)-2-mercapto-3-methylpentanamido)propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((R)-2-cyclohexyl-2-mercaptoacetamido)propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((R)-2-cyclopentyl-2-mercaptoacetamido)propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-3-(naphthalen-2-yl)propanamido)propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4,4-dimethylpentanamido)propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4-methylpentanamido)propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4-phenylbutanamido)propanoic acid	-	Homo sapiens
(S)-3-(biphenyl-4-yl)-2-((R)-3-cyclohexyl-2-mercaptopropanamido)propanoic acid	-	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	Q9BYF1	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
(7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH + H2O	-	Homo sapiens	(7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro + N6-(2,4-dinitrophenyl)-L-Lys	-	?
angiotensin II + H2O	-	Homo sapiens	angiotensin-(1-7) + Phe	-	?

Synonyms

Synonyms	Comment	Organism
ACE2	-	Homo sapiens

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0000014	-	(2S)-3-biphenyl-4-yl-2-[[(2R)-2-sulfanylbutanoyl]amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000014	-	(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4-methylpentanamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000015	-	(2S)-3-(biphenyl-4-yl)-2-((3S)-2-mercapto-3-methylpentanamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000015	-	(2S)-3-biphenyl-4-yl-2-[[(2R)-3-methyl-2-sulfanylbutanoyl]amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000016	-	(S)-3-(biphenyl-4-yl)-2-((2R,3R)-2-mercapto-3-methylpentanamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000018	-	(2S)-3-biphenyl-4-yl-2-[[(2S)-2-sulfanylhexanoyl]amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000018	-	(S)-3-(biphenyl-4-yl)-2-((R)-2-cyclopentyl-2-mercaptoacetamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000024	-	(2S)-3-biphenyl-4-yl-2-[[cyclobutyl(sulfanyl)acetyl]amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000069	-	(2S)-3-biphenyl-4-yl-2-[(2-sulfanylpropanoyl)amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0000071	-	(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4,4-dimethylpentanamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.000065	-	(S)-3-(biphenyl-4-yl)-2-((R)-2-cyclohexyl-2-mercaptoacetamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.000084	-	(2S)-3-biphenyl-4-yl-2-[[(2S)-2-phenyl-2-sulfanylacetyl]amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.000086	-	(2S)-3-biphenyl-4-yl-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.00032	-	(2S)-3-biphenyl-4-yl-2-[(sulfanylacetyl)amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.00042	-	(S)-3-(biphenyl-4-yl)-2-((R)-3-cyclohexyl-2-mercaptopropanamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.00055	-	(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-3-(naphthalen-2-yl)propanamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.00086	-	(S)-3-(biphenyl-4-yl)-2-((R)-2-mercapto-4-phenylbutanamido)propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0014	-	(2S)-3-biphenyl-4-yl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens
0.0023	-	(2S)-3-biphenyl-4-yl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid	apparent value, in (7-methoxycoumarin-4-yl)-acetyl-Tyr-Val-Ala-Asp-Ala-Pro-Lys(2,4-dinitrophenyl)-OH as substrate in 0.001 mM Zn(OAc)2, 0.1 mM TCEP, 50 mM HEPES, 0.3 mM CHAPS, and 300 mM NaCl, at pH 7.5	Homo sapiens

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Release 2023.1 (January 2023)