DrugDevCovid19

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

D3

ID MW HBD HBA
DDC119  462.355
RB NOA Rings logP
9953.61

Function

Not available

Structures

SMILES:

CC(C)Cc1oc2cc(O)c(O)c(C[C@@H]3CCNC3=O)c2c(=O)c1NC(=O)c1cc2ccccc2[nH]1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: D3

Vina score: -8.1

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

Step 1 - Target prediction for D3: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of D3 in the SMILES input box.

Step 2 - Blind docking for D3: 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 D3 to perform blind docking.