About: RMSD of complexes hit–CK2 (red) and AGI–CK2 (blue).

3AMY

Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors 1

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Details.

Scientist
Sara Hammad, Souhila Bouaziz-Terrachet, Rosa Meghnem & Dalila Meziane
Protein
Protein kinase 2 (CK2)
Ligand
CK2 inhibitors CX-4945, and AGI
Simulation Duration
not available
InChIKey
ODDAAPQSODILSN-UHFFFAOYSA-M
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)[O-])C4=C2C=CN=C4.[Na+]
Molecular Formula
C19H11ClN3NaO2
Protein Details
Protein kinase CK2, formally known as casein kinase II, is ubiquitously expressed and highly conserved serine/threonine or tyrosine kinase enzyme that regulates diverse signaling pathways responsible for cellular processes (i.e., cell proliferation and apoptosis) via interactions with over 500 known substrates.
Ligand Details
CX-4945, also known as Silmitasertib, is an orally administered, highly specific, ATP-competitive inhibitor of CK2. CX-4945 induces cytotoxicity and apoptosis and is currently being evaluated in clinical trials for treatment of many cancer types
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