DrugDevCovid19

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

Compound-451415 (Aclarubicin)

ID MW HBD HBA
451415  811.948
RB NOA Rings logP
141673.80

Function

DrugBank ID:

DB11617


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-451415 (Aclarubicin)

Vina score: -8.3

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

Step 1 - Target prediction for Compound-451415 (Aclarubicin): 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-451415 (Aclarubicin) in the SMILES input box.

Step 2 - Blind docking for Compound-451415 (Aclarubicin): 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-451415 (Aclarubicin) to perform blind docking.