DrugDevCovid19

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

SN00216190

ID	MW	HBD	HBA
DDC74	799.3	6	16

RB	NOA	Rings	logP
25	25	3	-6.91

Function

Not available

Structures

SMILES:

C[C@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)cnnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

2D structures:

3D structures:

Docking in target protein

Receptor: nsp1

Docking Site: Predicted binding site 2

Ligand: SN00216190

Vina score: -5

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

Step 1 - Target prediction for SN00216190: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of SN00216190 in the SMILES input box.

Step 2 - Blind docking for SN00216190: 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 SN00216190 to perform blind docking.