DrugDevCovid19

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

cmp12

ID MW HBD HBA
DDC11  442.415
RB NOA Rings logP
5864.51

Function

Not available

Structures

SMILES:

Cc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)CCC(C)C5)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: cmp12

Vina score: -8.9

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

Step 1 - Target prediction for cmp12: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp12 in the SMILES input box.

Step 2 - Blind docking for cmp12: 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 cmp12 to perform blind docking.