DrugDevCovid19

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

cmp1

ID MW HBD HBA
DDC18  542.428
RB NOA Rings logP
81262.48

Function

Not available

Structures

SMILES:

O=C(NN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(NC(=O)c3ccncc3)C4=O)cc2C1=O)c1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp13

Docking Site: ATP binding site

Ligand: cmp1

Vina score: -8.1

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

Step 1 - Target prediction for cmp1: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp1 in the SMILES input box.

Step 2 - Blind docking for cmp1: 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 cmp1 to perform blind docking.