DrugDevCovid19

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

Comp27

ID MW HBD HBA
DDC5  367.722
RB NOA Rings logP
7733.18

Function

Not available

Structures

SMILES:

COCCOc1cc(C(=O)/N=c2\[nH][nH]c(C)c2-c2ccc(Cl)cc2)ccn1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Comp27

Vina score: -7.1

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

Step 1 - Target prediction for Comp27: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Comp27 in the SMILES input box.

Step 2 - Blind docking for Comp27: 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 Comp27 to perform blind docking.