DrugDevCovid19

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

Tirilazad

ID	MW	HBD	HBA
104903	624.9	0	4

RB	NOA	Rings	logP
6	8	8	5.90

Function

DrugBank ID:

DB13050

Description:

Tirilazad has been used in trials studying the treatment of Spinal Cord Injury. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1

2D structures:

3D structures:

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Tirilazad

Vina score: -8.8

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

Step 1 - Target prediction for Tirilazad: SwissTargetPrediction

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

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