DrugDevCovid19

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

RS504393

ID	MW	HBD	HBA
9953769	417.5	1	2

RB	NOA	Rings	logP
4	6	5	4.29

Function

Not available

Structures

SMILES:

Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: RS504393

Vina score: -8.1

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

Step 1 - Target prediction for RS504393: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of RS504393 in the SMILES input box.

Step 2 - Blind docking for RS504393: 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 RS504393 to perform blind docking.