DrugDevCovid19

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

cmp15

ID MW HBD HBA
DDC21  584.408
RB NOA Rings logP
41283.65

Function

Not available

Structures

SMILES:

O=c1oc(=O)c2cc3c(=O)n(-c4ccc(Cc5ccc(-n6c(=O)c7cc8c(=O)oc(=O)c8cc7c6=O)cc5)cc4)c(=O)c3cc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp13

Docking Site: ATP binding site

Ligand: cmp15

Vina score: -9.9

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

Step 1 - Target prediction for cmp15: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp15 in the SMILES input box.

Step 2 - Blind docking for cmp15: 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 cmp15 to perform blind docking.