DrugDevCovid19

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

Compound-14

ID MW HBD HBA
DDC82  382.334
RB NOA Rings logP
9840.58

Function

Not available

Structures

SMILES:

NCCOc1cccc(C(=O)NCC2(O)CCN(c3ccnc4ccncc34)C2)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-14

Vina score: -7.7

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

Step 1 - Target prediction for Compound-14: 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-14 in the SMILES input box.

Step 2 - Blind docking for Compound-14: 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-14 to perform blind docking.