DrugDevCovid19

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

DB05616

ID MW HBD HBA
9846537  449.557
RB NOA Rings logP
121032.39

Function

DrugBank ID:

DB05616


Description:

CH-1504 is a an antirheumatic agent that has been shown in vitro to be a nonpolyglutamylatable and nonhydroxylatable antifolate that is more efficiently taken up into cells by the reduced folate carrier (RFC) system than is Methotrexate. It has been investigated for the treatment of Rheumatoid Arthritis (phase II). [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: DB05616

Vina score: -6.8

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

Step 1 - Target prediction for DB05616: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB05616 in the SMILES input box.

Step 2 - Blind docking for DB05616: 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 DB05616 to perform blind docking.