DrugDevCovid19

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

ZINC14880001 (5a-reductase-inhibitor)

ID MW HBD HBA
ZINC14880001  528.522
RB NOA Rings logP
3455.37

Function

Not available

Structures

SMILES:

C[C@]12CC[C@@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC14880001 (5a-reductase-inhibitor)

Vina score: -8.7

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

Step 1 - Target prediction for ZINC14880001 (5a-reductase-inhibitor): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC14880001 (5a-reductase-inhibitor) in the SMILES input box.

Step 2 - Blind docking for ZINC14880001 (5a-reductase-inhibitor): 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 ZINC14880001 (5a-reductase-inhibitor) to perform blind docking.