DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

3,4,5-tricaffeoylquinic acid

ID	MW	HBD	HBA
6440783	678.6	8	12

RB	NOA	Rings	logP
21	15	4	3.47

Function

Not available

Structures

SMILES:

O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: 3,4,5-tricaffeoylquinic acid

Vina score: -11.8

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-10.6	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-10.2	42%	P12821	Ligand Receptor

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for 3,4,5-tricaffeoylquinic acid: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 3,4,5-tricaffeoylquinic acid in the SMILES input box.

Step 2 - Blind docking for 3,4,5-tricaffeoylquinic acid: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of 3,4,5-tricaffeoylquinic acid to perform blind docking.