DrugDevCovid19

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

Anatibant

ID MW HBD HBA
9831652  711.735
RB NOA Rings logP
141154.99

Function

DrugBank ID:

DB05038


Description:

Anatibant is a selective, very potent, small-molecule Bradykinin B2 receptor antagonist. It is developed for the for the treatment of traumatic brain injury (TBI). [DrugBank]

Targets:

B2 bradykinin receptor (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Anatibant

Vina score: -8.7

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

Step 1 - Target prediction for Anatibant: SwissTargetPrediction

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

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