DrugDevCovid19

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

NADH

ID	MW	HBD	HBA
DDC123	622.2	10	9

RB	NOA	Rings	logP
22	20	3	-10.33

Function

Not available

Structures

SMILES:

CNCN(CN/C=C/N)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(N3C=CCC(C(N)=O)=C3)C(O)C2O)C(O)C1O

2D structures:

3D structures:

Docking in target protein

Receptor: nsp15

Docking Site: Catalytic pocket

Ligand: NADH

Vina score: -6.7

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

Step 1 - Target prediction for NADH: SwissTargetPrediction

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

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