DrugDevCovid19

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

Compound-4

ID	MW	HBD	HBA
DDC91	364.2	3	4

RB	NOA	Rings	logP
10	8	3	2.01

Function

Not available

Structures

SMILES:

COc1cc(-c2cc(-c3cc(OC)c(O)c(OC)c3)nn2CCO)ccc1O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-4

Vina score: -7.9

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

Step 1 - Target prediction for Compound-4: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound-4 in the SMILES input box.

Step 2 - Blind docking for Compound-4: 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 Compound-4 to perform blind docking.