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[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

ID MW HBD HBA
445794  559.3812
RB NOA Rings logP
16194-6.14

Function

Not available

Structures

SMILES:

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

Vina score: -7.5

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

Step 1 - Target prediction for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate in the SMILES input box.

Step 2 - Blind docking for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate: 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 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyhydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate to perform blind docking.