DrugDevCovid19

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

ENMD‐981693

ID MW HBD HBA
DDC75  375.523
RB NOA Rings logP
5743.68

Function

Not available

Structures

SMILES:

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ENMD‐981693

Vina score: -8.4

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

Step 1 - Target prediction for ENMD‐981693: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ENMD‐981693 in the SMILES input box.

Step 2 - Blind docking for ENMD‐981693: 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 ENMD‐981693 to perform blind docking.