DrugDevCovid19

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

Aticaprant

ID	MW	HBD	HBA
44129648	418.5	1	1

RB	NOA	Rings	logP
6	4	4	5.01

Function

DrugBank ID:

DB12341

Description:

Ly2456302 has been used in trials studying the health services research and basic science of Anxiety Disorders and Alcohol Dependence. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1

2D structures:

3D structures:

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Aticaprant

Vina score: -8.5

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

Step 1 - Target prediction for Aticaprant: SwissTargetPrediction

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

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