DrugDevCovid19

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

Amrubicin

ID MW HBD HBA
3035016  483.557
RB NOA Rings logP
71050.92

Function

DrugBank ID:

DB06263


Description:

Amrubicin is a third-generation synthetic anthracycline currently in development for the treatment of small cell lung cancer. Pharmion licensed the rights to Amrubicin in November 2006. In 2002, Amrubicin was approved and launched for sale in Japan based on Phase 2 efficacy data in both SCLC and NSCLC. Since January 2005, Amrubicin has been marketed by Nippon Kayaku, a Japanese pharmaceutical firm focused on oncology, which licensed Japanese marketing rights from Dainippon Sumitomo, the original developer of Amrubicin. [DrugBank]

Targets:

DNA topoisomerase 2-alpha (Humans); DNA (Humans) [DrugBank]

Pharmacodynamics:

The anthracycline glycoside group of antibiotics, which includes amrubicin, represent a group of potent anticancer agents with potent activity against both solid tumors and hematological malignancies. They are the principal subjects of a large number of studies for the treatment of adult and childhood neoplastic diseases 5. [DrugBank]

Structures

SMILES:

CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Amrubicin

Vina score: -8.6

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

Step 1 - Target prediction for Amrubicin: SwissTargetPrediction

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

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