DrugDevCovid19

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

SAR-125844

ID MW HBD HBA
25182860  550.625
RB NOA Rings logP
91063.36

Function

DrugBank ID:

DB15382


Description:

SAR-125844 is under investigation in clinical trial NCT01391533 (Study of SAR125844 Single Agent Administered as Slow Intravenous Infusion in Adult Patients With Advanced Malignant Solid Tumors). [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: SAR-125844

Vina score: -8.1

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

Step 1 - Target prediction for SAR-125844: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of SAR-125844 in the SMILES input box.

Step 2 - Blind docking for SAR-125844: 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 SAR-125844 to perform blind docking.