Using adenosine moiety as basic structure, we aimed at constructing a library of molecular probes for various protein kinases, including Lymphocyte protein tyrosine kinase,focal adhesion kinase, and mitogen-activated protein kinase. The construction of these probes involved the coupling of adenosine with various electrophilic groups that are linked by variable lengths of linkers. By combining the virtue of computational docking and organic syntheses, we have successfully established a library of molecular probes for the computational studies and bio-assay screening aiming at finding the highly specific probes.