DrugDevCovid19

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

BMSC‐0013

ID	MW	HBD	HBA
46936399	350.4	6	6

RB	NOA	Rings	logP
15	10	1	-1.87

Function

Not available

Structures

SMILES:

COC(=O)NCCCCCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

2D structures:

3D structures:

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: BMSC‐0013

Vina score: -6.2

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

Step 1 - Target prediction for BMSC‐0013: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of BMSC‐0013 in the SMILES input box.

Step 2 - Blind docking for BMSC‐0013: 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 BMSC‐0013 to perform blind docking.