DrugDevCovid19

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

CP-609754

ID	MW	HBD	HBA
46208720	480.0	1	3

RB	NOA	Rings	logP
6	5	5	3.99

Function

DrugBank ID:

DB12640

Description:

LNK 754 has been investigated in Mild Alzheimer's Disease. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: CP-609754

Vina score: -6.7

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

Step 1 - Target prediction for CP-609754: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of CP-609754 in the SMILES input box.

Step 2 - Blind docking for CP-609754: 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 CP-609754 to perform blind docking.