DrugDevCovid19

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

Batefenterol

ID	MW	HBD	HBA
10372836	740.2	6	5

RB	NOA	Rings	logP
18	12	6	4.40

Function

DrugBank ID:

DB12526

Description:

Batefenterol has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Batefenterol

Vina score: -7.1

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

Step 1 - Target prediction for Batefenterol: SwissTargetPrediction

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

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