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


71226662  465.525
RB NOA Rings logP


DrugBank ID:



To date, acalabrutinib has been used in trials studying the treatment of B-All, Myelofibrosis, Ovarian Cancer, Multiple Myeloma, and Hodgkin Lymphoma, among others.As of October 31, 2017 the FDA approved Astra Zeneca's orally administered Calquence (acalabrutinib). This Bruton Tyrosine Kinase (BTK) inhibitor indicated for the treatment of chronic lymphocytic leukemia, small lymphocytic lymphoma, and in adult patients with Mantle Cell Lymphoma (MCL) who have already received at least one prior therapy.Also known as ACP-196, acalabrutinib is also considered a second generation BTK inhibitor because it was rationally designed to be more potent and selective than ibrutinib, theoretically expected to demonstrate fewer adverse effects owing to minimized bystander effects on targets other than BTK.Nevertheless, acalabrutinib was approved under the FDA's accelerated approval pathway, which is based upon overall response rate and faciliates earlier approval of medicines that treat serious conditions or/and that fill an unmet medical need based on a surrogate endpoint. Continued approval for acalabrutinib's currently accepted indication may subsequently be contingent upon ongoing verification and description of clinical benefit in confimatory trials.Furthermore, the FDA granted this medication Priority Review and Breakthrough Therapy designations. It also received Orphan Drug designation, which provides incentives to assist and encourage the development of drugs for rare diseases. At this time, more than 35 clinical trials across 40 countries with more than 2500 patients are underway or have been completed with regards to further research into better understanding and expanding the therapeutic uses of acalabrutinib. [DrugBank]


Tyrosine-protein kinase BTK (Humans) [DrugBank]


Acalabrutinib is a Bruton Tyrosine Kinase inhibitor that prevents the proliferation, trafficking, chemotaxis, and adhesion of B cells.6 It is taken every 12 hours and can cause other effects such as atrial fibrillation, other malignancies, cytopenia, hemorrhage, and infection.6 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: DHODH

Docking Site: Catalytic pocket

Ligand: Acalabrutinib

Vina score: -10.3

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

Step 1 - Target prediction for Acalabrutinib: SwissTargetPrediction

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

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