DrugDevCovid19

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

3-phenyllactic acid

ID MW HBD HBA
3848  166.223
RB NOA Rings logP
5311.13

Function

Not available

Structures

SMILES:

O=C(O)C(O)Cc1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: 3-phenyllactic acid

Vina score: -5.2

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

Step 1 - Target prediction for 3-phenyllactic acid: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 3-phenyllactic acid in the SMILES input box.

Step 2 - Blind docking for 3-phenyllactic acid: 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 3-phenyllactic acid to perform blind docking.