DrugDevCovid19

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

CM06

ID	MW	HBD	HBA
DDC100	368.3	2	3

RB	NOA	Rings	logP
9	5	3	4.11

Function

Not available

Structures

SMILES:

NC1CCC(SCCCC2CCCCC2)C(NC(=O)/C=C/c2cncnc2)C1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CM06

Vina score: -7.3

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

Step 1 - Target prediction for CM06: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of CM06 in the SMILES input box.

Step 2 - Blind docking for CM06: 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 CM06 to perform blind docking.