DrugDevCovid19

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

Compound-132531950

ID MW HBD HBA
132531950  583.634
RB NOA Rings logP
141043.25

Function

Not available

Structures

SMILES:

CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC(F)(F)[C@H]21)S(=O)(=O)c1ccc(N)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-132531950

Vina score: -7.6

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

Step 1 - Target prediction for Compound-132531950: 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-132531950 in the SMILES input box.

Step 2 - Blind docking for Compound-132531950: 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-132531950 to perform blind docking.