DrugDevCovid19

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

Examorelin

ID MW HBD HBA
6918297  887.0117
RB NOA Rings logP
281862.32

Function

Not available

Structures

SMILES:

Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Examorelin

Vina score: -6.8

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

Step 1 - Target prediction for Examorelin: SwissTargetPrediction

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

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