DrugDevCovid19

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

Isocodonocarpine

ID	MW	HBD	HBA
DDC98	430.3	4	3

RB	NOA	Rings	logP
2	7	3	3.43

Function

Not available

Structures

SMILES:

COc1cc2ccc1Cc1cc(ccc1O)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/2

2D structures:

3D structures:

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Isocodonocarpine

Vina score: -5.6

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

Step 1 - Target prediction for Isocodonocarpine: SwissTargetPrediction

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

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