DrugDevCovid19

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

Raltegravir

ID MW HBD HBA
54671008  444.436
RB NOA Rings logP
91131.10

Function

DrugBank ID:

DB06817


Description:

Raltegravir is an antiretroviral drug produced by Merck & Co. used to treat HIV infection. It received approval by the U.S. Food and Drug Administration (FDA) on 12 October 2007, the first of a new class of HIV drugs, the integrase inhibitors, to receive such approval. [DrugBank]

Targets:

Integrase (Human immunodeficiency virus 1) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Raltegravir

Vina score: -10.8

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

Step 1 - Target prediction for Raltegravir: SwissTargetPrediction

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

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