DrugDevCovid19

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

Punicalin

ID	MW	HBD	HBA
5388496	782.5	13	17

RB	NOA	Rings	logP
13	22	8	-0.29

Function

Not available

Structures

SMILES:

O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Punicalin

Vina score: -8.8

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

Step 1 - Target prediction for Punicalin: SwissTargetPrediction

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

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