DrugDevCovid19

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

Compound-46178275

ID MW HBD HBA
46178275  869.848
RB NOA Rings logP
201566.44

Function

Not available

Structures

SMILES:

C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-46178275

Vina score: -8.5

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

Step 1 - Target prediction for Compound-46178275: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound-46178275 in the SMILES input box.

Step 2 - Blind docking for Compound-46178275: 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 Compound-46178275 to perform blind docking.