DrugDevCovid19

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

Suramin

ID MW HBD HBA
5361  1297.31223
RB NOA Rings logP
282981.54

Function

DrugBank ID:

DB04786


Description:

A polyanionic compound with an unknown mechanism of action. It is used parenterally in the treatment of African trypanosomiasis and it has been used clinically with diethylcarbamazine to kill the adult Onchocerca. (From AMA Drug Evaluations Annual, 1992, p1643) It has also been shown to have potent antineoplastic properties. Suramin is manufactured by Bayer in Germany as Germanin®. [DrugBank]

Targets:

P2Y purinoceptor 2 (Humans); NAD-dependent protein deacylase sirtuin-5, mitochondrial (Humans); Follicle-stimulating hormone receptor (Humans); Ryanodine receptor 1 (Humans); Prothrombin (Humans); Phospholipase A2, membrane associated (Humans); Complement control protein C3 (VACV) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Suramin

Vina score: -9.2

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

Step 1 - Target prediction for Suramin: SwissTargetPrediction

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

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