DrugDevCovid19

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

Dynasore

ID	MW	HBD	HBA
135533054	322.3	4	4

RB	NOA	Rings	logP
7	6	3	3.57

Function

Not available

Structures

SMILES:

O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Dynasore

Vina score: -8.2

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

Step 1 - Target prediction for Dynasore: SwissTargetPrediction

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

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