DrugDevCovid19

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

D2

ID	MW	HBD	HBA
DDC118	458.3	4	4

RB	NOA	Rings	logP
9	8	5	4.33

Function

Not available

Structures

SMILES:

CC(C)Cc1oc2cc(O)c(CC[C@@H]3CCNC3=O)cc2c(=O)c1NC(=O)c1cc2ccccc2[nH]1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: D2

Vina score: -8.3

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

Step 1 - Target prediction for D2: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of D2 in the SMILES input box.

Step 2 - Blind docking for D2: 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 D2 to perform blind docking.