DrugDevCovid19

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

U18666A

ID MW HBD HBA
9954082  424.101
RB NOA Rings logP
6345.34

Function

Not available

Structures

SMILES:

CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1.Cl

2D structures:  

3D structures:  

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 4

Ligand: U18666A

Vina score: -6.1

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

Step 1 - Target prediction for U18666A: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of U18666A in the SMILES input box.

Step 2 - Blind docking for U18666A: 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 U18666A to perform blind docking.