DrugDevCovid19

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

cmp11

ID MW HBD HBA
DDC20  524.434
RB NOA Rings logP
9857.23

Function

Not available

Structures

SMILES:

Cc1ccc(S(=O)(=O)Nc2ccc(/N=N/c3cc(C(=O)Nc4ccccc4)c(O)c4ccccc34)c(C)c2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp13

Docking Site: ATP binding site

Ligand: cmp11

Vina score: -8.3

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

Step 1 - Target prediction for cmp11: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp11 in the SMILES input box.

Step 2 - Blind docking for cmp11: 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 cmp11 to perform blind docking.