DrugDevCovid19

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

TMB607

ID	MW	HBD	HBA
513956	624.8	4	5

RB	NOA	Rings	logP
20	10	3	4.68

Function

DrugBank ID:

DB05961

Description:

Not Available [DrugBank]

Targets:

Plasma protease C1 inhibitor (Humans); Plasma serine protease inhibitor (Humans); Alpha-1-antitrypsin (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: TMB607

Vina score: -6.5

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

Step 1 - Target prediction for TMB607: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of TMB607 in the SMILES input box.

Step 2 - Blind docking for TMB607: 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 TMB607 to perform blind docking.