DrugDevCovid19

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

Compound-15

ID MW HBD HBA
DDC83  533.433
RB NOA Rings logP
13754.90

Function

Not available

Structures

SMILES:

NCCCOc1cccc(C(=O)N2CC(c3ccc(F)cc3)C(O)C2C(=O)NC(c2ccccc2)c2ccccc2)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-15

Vina score: -8

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

Step 1 - Target prediction for Compound-15: 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-15 in the SMILES input box.

Step 2 - Blind docking for Compound-15: 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-15 to perform blind docking.