DrugDevCovid19

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

cmp3a

ID MW HBD HBA
DDC19  556.504
RB NOA Rings logP
6688.66

Function

Not available

Structures

SMILES:

c1ccc(-c2nn(-c3ccccc3)cc2-c2nc3sc(-c4cn(-c5ccccc5)nc4-c4ccccc4)nc3s2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp13

Docking Site: ATP binding site

Ligand: cmp3a

Vina score: -8.2

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

Step 1 - Target prediction for cmp3a: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp3a in the SMILES input box.

Step 2 - Blind docking for cmp3a: 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 cmp3a to perform blind docking.