Daunorubicin

ID	MW	HBD	HBA
30323	527.5	5	7

RB	NOA	Rings	logP
8	11	5	1.83

Function

DrugBank ID:

DB00694

Description:

A very toxic anthracycline aminoglycoside antineoplastic isolated from Streptomyces peucetius and others, used in treatment of leukemia and other neoplasms. [DrugBank]

Targets:

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

Pharmacodynamics:

Daunorubicin is an antineoplastic in the anthracycline class. General properties of drugs in this class include [DrugBank]

Structures

SMILES:

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Daunorubicin

Vina score: -8.2

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

Step 1 - Target prediction for Daunorubicin: SwissTargetPrediction

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

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

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