DrugDevCovid19

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

cmp2

ID MW HBD HBA
DDC15  535.436
RB NOA Rings logP
71074.11

Function

Not available

Structures

SMILES:

CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N5CCCCC5)cn3)CC4)n[nH]c2c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: cmp2

Vina score: -8.5

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

Step 1 - Target prediction for cmp2: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp2 in the SMILES input box.

Step 2 - Blind docking for cmp2: 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 cmp2 to perform blind docking.