DrugDevCovid19

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

3-O-caffeoylquinic

ID	MW	HBD	HBA
DDC22	354.3	6	8

RB	NOA	Rings	logP
11	9	2	-0.42

Function

Not available

Structures

SMILES:

O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: 3-O-caffeoylquinic

Vina score: -8.9

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-8.7	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-8.6	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for 3-O-caffeoylquinic: 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-O-caffeoylquinic in the SMILES input box.

Step 2 - Blind docking for 3-O-caffeoylquinic: 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-O-caffeoylquinic to perform blind docking.