DrugDevCovid19

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

Siramesine

ID MW HBD HBA
9829526  454.600
RB NOA Rings logP
6366.04

Function

DrugBank ID:

DB06555


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Siramesine

Vina score: -8.5

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

Step 1 - Target prediction for Siramesine: SwissTargetPrediction

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

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