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


11556711  719.945
RB NOA Rings logP


DrugBank ID:



Carfilzomib is an injectable antineoplastic agent (IV only). Chemically, it is a modified tetrapeptidyl epoxide and an analog of epoxomicin. It is also a selective proteasome inhibitor. FDA approved on July 20, 2012. [DrugBank]


Proteasome subunit beta type-5 (Humans); Proteasome subunit beta type-8 (Humans); Proteasome subunit beta type-1 (Humans); Proteasome subunit beta type-9 (Humans); Proteasome subunit beta type-2 (Humans); Proteasome subunit beta type-10 (Humans) [DrugBank]


Intravenous carfilzomib administration resulted in suppression of proteasome chymotrypsin-like activity when measured in blood 1 hour after the first dose. On Day 1 of Cycle 1, proteasome inhibition in peripheral blood mononuclear cells (PBMCs) ranged from 79% to 89% at 15 mg/m2, and from 82% to 83% at 20 mg/m2. In addition, carfilzomib administration resulted in inhibition of the LMP2 and MECL1 subunits of the immunoproteasome ranging from 26% to 32% and 41% to 49%, respectively, at 20 mg/m2. Proteasome inhibition was maintained for ≥ 48 hours following the first dose of carfilzomib for each week of dosing. Resistance against carfilzomib has been observed and although the mechanism has not been confirmed, it is thought that up-regulation of P-glycoprotein may be a contributing factor. Furthermore, studies suggest that carfilzomib is more potent than bortezomib. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Carfilzomib

Vina score: -7.4

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

Step 1 - Target prediction for Carfilzomib: SwissTargetPrediction

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

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