DrugDevCovid19

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

Niraparib

ID MW HBD HBA
24958200  320.422
RB NOA Rings logP
3542.22

Function

DrugBank ID:

DB11793


Description:

Niraparib is an orally active PARP inhibitor developed by Tesaro to treat ovarian cancer. FDA approval on March 2017. [DrugBank]

Targets:

Poly [ADP-ribose] polymerase 1 (Humans); Poly [ADP-ribose] polymerase 2 (Humans) [DrugBank]

Pharmacodynamics:

Cardiovascular Effects: [DrugBank]

Structures

SMILES:

NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Niraparib

Vina score: -11.1

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

Step 1 - Target prediction for Niraparib: SwissTargetPrediction

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

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