DrugDevCovid19

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

Dihydroergotoxine

ID MW HBD HBA
6420006  679.847
RB NOA Rings logP
7138-0.80

Function

Not available

Structures

SMILES:

CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp9

Docking Site: Predicted binding site

Ligand: Dihydroergotoxine

Vina score: -9.1

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

Step 1 - Target prediction for Dihydroergotoxine: SwissTargetPrediction

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

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