DrugDevCovid19

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

Calycin

ID	MW	HBD	HBA
54694371	306.3	1	3

RB	NOA	Rings	logP
2	5	4	2.62

Function

Not available

Structures

SMILES:

O=C1O/C(=C2/C(=O)Oc3ccccc32)C(O)=C1c1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Calycin

Vina score: -8.1

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

Step 1 - Target prediction for Calycin: SwissTargetPrediction

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

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