DrugDevCovid19

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

cmp3

ID MW HBD HBA
DDC10  320.213
RB NOA Rings logP
3742.60

Function

Not available

Structures

SMILES:

Cc1c(C(=O)N2CCC(c3nnc(N)o3)CC2)oc2c(C)cccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: cmp3

Vina score: -7.8

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

Step 1 - Target prediction for cmp3: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp3 in the SMILES input box.

Step 2 - Blind docking for cmp3: 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 cmp3 to perform blind docking.