DrugDevCovid19

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

Compound-134815261

ID MW HBD HBA
134815261  706.835
RB NOA Rings logP
161175.44

Function

Not available

Structures

SMILES:

CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1C2COC3OCC1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-134815261

Vina score: -8.6

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

Step 1 - Target prediction for Compound-134815261: 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-134815261 in the SMILES input box.

Step 2 - Blind docking for Compound-134815261: 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-134815261 to perform blind docking.