DrugDevCovid19

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

CL-275838

ID MW HBD HBA
163983  506.503
RB NOA Rings logP
6753.64

Function

Not available

Structures

SMILES:

N#Cc1cnn2c1N(C(=O)CN1CCN(Cc3ccccc3)CC1)CC=C2c1cccc(C(F)(F)F)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CL-275838

Vina score: -8.8

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

Step 1 - Target prediction for CL-275838: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of CL-275838 in the SMILES input box.

Step 2 - Blind docking for CL-275838: 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 CL-275838 to perform blind docking.