DrugDevCovid19

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

cmp17

ID MW HBD HBA
DDC13  476.433
RB NOA Rings logP
5764.48

Function

Not available

Structures

SMILES:

Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: cmp17

Vina score: -9.4

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

Step 1 - Target prediction for cmp17: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp17 in the SMILES input box.

Step 2 - Blind docking for cmp17: 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 cmp17 to perform blind docking.