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


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RB NOA Rings logP


DrugBank ID:



Imatinib is a small molecule kinase inhibitor used to treat certain types of cancer. It is currently marketed by Novartis as Gleevec (USA) or Glivec (Europe/Australia) as its mesylate salt, imatinib mesilate (INN). It is occasionally referred to as CGP57148B or STI571 (especially in older publications). It is used in treating chronic myelogenous leukemia (CML), gastrointestinal stromal tumors (GISTs) and a number of other malignancies.It is the first member of a new class of agents that act by inhibiting particular tyrosine kinase enzymes, instead of non-specifically inhibiting rapidly dividing cells. [DrugBank]


Breakpoint cluster region protein (Humans); Mast/stem cell growth factor receptor Kit (Humans); RET proto-oncogene (Humans); High affinity nerve growth factor receptor (Humans); Macrophage colony-stimulating factor 1 receptor (Humans); Platelet-derived growth factor receptor alpha (Humans); Epithelial discoidin domain-containing receptor 1 (Humans); Tyrosine-protein kinase ABL1 (Humans); Platelet-derived growth factor receptor beta (Humans) [DrugBank]


Imatinib is an antineoplastic agent and a 2-phenylaminopyrimidine derivative that is used to treat chronic myelogenous leukemia. It works as a specific inhibitor of a number of tyrosine kinase enzymes. Chronic myelogenous leukemia is associated with the Philadelphia chromosome promoting the generation of BCR-ABL mutation, which results from the combination of two genes, known as BCR and ABL. BCR-ABL generates a fusion protein that acts as a constitutively active tyrosine kinase and imatinib works to inhibit this constitutive enzymatic activity. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Imatinib

Vina score: -11.5

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

Step 1 - Target prediction for Imatinib: SwissTargetPrediction

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

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