DrugDevCovid19

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

IDX-184

ID MW HBD HBA
135565589  626.667
RB NOA Rings logP
17154-1.30

Function

Not available

Structures

SMILES:

CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: IDX-184

Vina score: -6.6

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

Step 1 - Target prediction for IDX-184: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of IDX-184 in the SMILES input box.

Step 2 - Blind docking for IDX-184: 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 IDX-184 to perform blind docking.