DrugDevCovid19

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

7-methyl-guanosine-5′-triphosphate-5′-guanosine

ID MW HBD HBA
135442196  803.41113
RB NOA Rings logP
19286-8.73

Function

DrugBank ID:

DB03958


Description:

Not Available [DrugBank]

Targets:

m7GpppX diphosphatase (Humans); RNA-directed RNA polymerase lambda-3 (T3D) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cn1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: 7-methyl-guanosine-5′-triphosphate-5′-guanosine

Vina score: -8.5

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

Step 1 - Target prediction for 7-methyl-guanosine-5′-triphosphate-5′-guanosine: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 7-methyl-guanosine-5′-triphosphate-5′-guanosine in the SMILES input box.

Step 2 - Blind docking for 7-methyl-guanosine-5′-triphosphate-5′-guanosine: 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 7-methyl-guanosine-5′-triphosphate-5′-guanosine to perform blind docking.