Literature summary for 3.4.21.B60 extracted from

Gyebi, G.A.; Adegunloye, A.P.; Ibrahim, I.M.; Ogunyemi, O.M.; Afolabi, S.O.; Ogunro, O.B.
Prevention of SARS-CoV-2 cell entry insight from in silico interaction of drug-like alkaloids with spike glycoprotein, human ACE2, and TMPRSS2 (2022), J. Biomol. Struct. Dyn., 40, 2121-2145 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
10-hydroxyusambarensine	binding energy -10.4 kcal/mol, additionally binds to ACE2 and SARS-CoV-2 spike protein	Homo sapiens
cryptoquindoline	binding energy -9.7 kcal/mol, additionally binds to ACE2 and SARS-CoV-2 spike protein	Homo sapiens
cryptospirolepine	binding energy -9.9 kcal/mol, additionally binds to ACE2 and SARS-CoV-2 spike protein	Homo sapiens
isocryptolepine	-	Homo sapiens
strychnopentamine	binding energy -8.8 kcal/mol, additionally binds to ACE2 and SARS-CoV-2 spike protein	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	O15393	-	-

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.0032	-	10-hydroxyusambarensine	pH not specified in the publication, temperature not specified in the publication	Homo sapiens
0.0034	-	cryptoquindoline	pH not specified in the publication, temperature not specified in the publication	Homo sapiens
0.00655	-	cryptospirolepine	pH not specified in the publication, temperature not specified in the publication	Homo sapiens

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Release 2023.1 (January 2023)