In order to develop a specific and effective anti c ancer drug, various analogues of flavopiridol have been taken from Pubchem database and docking s tudies were performed to identify best suited analogue. Homology modeling of D-HSCDK2 was performed in silico using known protein crystal structure. Its 3-D structure was ev aluated and validated using PROCHECK comprising 90.5% amino acid residues in favored reg ion of Ramachandran plot. Stability of the structure was confirmed by the program ERRAT having the overall quality factor as 80.08 and Verify_3D with 85.28% residues having 3D-1D score > 0.2. With the structure of D-HSCDK2 generated, flexible docking was performed using GLI DE. Results indicate that among fifteen flavopiridol analogues, CID 24867231 was found as b est interacting with D-HSCDK2 having lowest dope score of -8.82. In Particular LEU83 and ILE144 residues of D-HSCDK2 form hydrogen bonds and showed strong nonbonding interac tion with analogue (CID 24867231). Further the generation of different derivatives can be made by the modification in the moieties of CID 24867231. These derivatives can be used to deve lop effective drugs against cancer. Further these results are subject to clinical verification before use.