DrugDevCovid19

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

Picotamide

ID MW HBD HBA
4814  376.424
RB NOA Rings logP
9731.30

Function

DrugBank ID:

DB13327


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Picotamide

Vina score: -8.7

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

Step 1 - Target prediction for Picotamide: SwissTargetPrediction

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

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