DrugDevCovid19

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

Pedunculagin

ID	MW	HBD	HBA
442688	784.5	13	17

RB	NOA	Rings	logP
13	22	7	0.94

Function

Not available

Structures

SMILES:

O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Pedunculagin

Vina score: -8.1

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

Step 1 - Target prediction for Pedunculagin: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Pedunculagin in the SMILES input box.

Step 2 - Blind docking for Pedunculagin: 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 Pedunculagin to perform blind docking.