DrugDevCovid19

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

cmp17a

ID MW HBD HBA
DDC16  502.425
RB NOA Rings logP
4972.92

Function

Not available

Structures

SMILES:

CC1(C)NC(=O)c2ccc(-c3cnn(-c4cncc(-n5cc(-c6ccc7c(c6)C(C)(C)NC7=O)cn5)c4)c3)cc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: cmp17a

Vina score: -9.1

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

Step 1 - Target prediction for cmp17a: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp17a in the SMILES input box.

Step 2 - Blind docking for cmp17a: 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 cmp17a to perform blind docking.