DrugDevCovid19

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

Valrubicin

ID MW HBD HBA
454216  723.659
RB NOA Rings logP
161453.60

Function

DrugBank ID:

DB00385


Description:

Valrubicin (N-trifluoroacetyladriamycin-14-valerate) is a chemotherapy drug commonly marketed under the trade name VALSTAR. It is a semisynthetic analog of thedoxorubicin, which is an anthracycline drug. Used in the treatment of the bladder cancer, valrubicin is administered by direct infusion into the bladder. [DrugBank]

Targets:

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

Pharmacodynamics:

Valrubicin is an anticancer agent. [DrugBank]

Structures

SMILES:

CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Valrubicin

Vina score: -8.4

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

Step 1 - Target prediction for Valrubicin: SwissTargetPrediction

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

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