DrugDevCovid19

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

Phthalocyanine

ID MW HBD HBA
86280045  514.526
RB NOA Rings logP
0896.35

Function

Not available

Structures

SMILES:

c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Phthalocyanine

Vina score: -9.3

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

Step 1 - Target prediction for Phthalocyanine: SwissTargetPrediction

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

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