DrugDevCovid19

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

Compound-644196

ID MW HBD HBA
644196  630.757
RB NOA Rings logP
231321.91

Function

Not available

Structures

SMILES:

COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(C)C)C(=O)CF

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-644196

Vina score: -7.6

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

Step 1 - Target prediction for Compound-644196: 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-644196 in the SMILES input box.

Step 2 - Blind docking for Compound-644196: 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-644196 to perform blind docking.