DrugDevCovid19

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

BMS195614

ID	MW	HBD	HBA
445091	448.5	2	4

RB	NOA	Rings	logP
6	5	5	5.69

Function

Not available

Structures

SMILES:

CC1(C)CC=C(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: BMS195614

Vina score: -8.1

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

Step 1 - Target prediction for BMS195614: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of BMS195614 in the SMILES input box.

Step 2 - Blind docking for BMS195614: 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 BMS195614 to perform blind docking.