DrugDevCovid19

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

Lorecivivint

ID MW HBD HBA
135565709  505.535
RB NOA Rings logP
7864.47

Function

DrugBank ID:

DB14883


Description:

Lorecivivint is under investigation in clinical trial NCT03246399 (A Study of the Safety, Tolerability, and Pharmacokinetics of SM04690 Injectable Suspension Following Single Intradiscal Injection in Subjects With Degenerative Disc Disease). [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Lorecivivint

Vina score: -9.2

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

Step 1 - Target prediction for Lorecivivint: SwissTargetPrediction

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

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