DrugDevCovid19

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

SN00003849

ID	MW	HBD	HBA
DDC72	340.2	6	5

RB	NOA	Rings	logP
11	9	2	-1.49

Function

Not available

Structures

SMILES:

NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@@H](O)C1

2D structures:

3D structures:

Docking in target protein

Receptor: nsp1

Docking Site: Predicted binding site 2

Ligand: SN00003849

Vina score: -5.1

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

Step 1 - Target prediction for SN00003849: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of SN00003849 in the SMILES input box.

Step 2 - Blind docking for SN00003849: 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 SN00003849 to perform blind docking.