DrugDevCovid19

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

MK-3207

ID	MW	HBD	HBA
25019940	557.6	3	4

RB	NOA	Rings	logP
5	8	7	2.75

Function

DrugBank ID:

DB12424

Description:

Mk3207 has been used in trials studying the treatment of Migraine and Migraine Disorders. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21

2D structures:

3D structures:

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: MK-3207

Vina score: -8.5

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

Step 1 - Target prediction for MK-3207: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of MK-3207 in the SMILES input box.

Step 2 - Blind docking for MK-3207: 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 MK-3207 to perform blind docking.