Sun, Jun-Rong published the artcile3D-QSAR and docking studies on pyrrolopyrimidine derivatives as LIM-kinase 2 inhibitors, Computed Properties of 1116571-01-7, the publication is Letters in Drug Design & Discovery (2011), 8(3), 229-240, database is CAplus.
The pyrrolopyrimidine derivatives have been regarded as a novel class of LIM-kinase 2 inhibitor. To explore the relationship between the structures of substituted pyrrolopyrimidine derivatives and their inhibitory activities against LIMK2, CoMFA and CoMSIA analyses, and mol. docking studies were performed on a dataset of forty-one compounds The two 3D-QSAR models resulted from thirty-one mols. in the training set gave r2cv values of 0.635 and 0.660, r2 values of 0.973 and 0.965, resp. The predictive ability of CoMFA and CoMSIA, determined using a test set of ten compounds, gave predictive correlation coefficients of 0.971 and 0.964, resp. 3D contour maps generated from CoMFA and CoMSIA along with the docking binding structures provided enough information about the structural requirements for better activity. The results can serve as a useful guideline to design novel LIMK2 inhibitors with better potencies.
Letters in Drug Design & Discovery published new progress about 1116571-01-7. 1116571-01-7 belongs to piperazines, auxiliary class Other Aromatic Heterocyclic,Piperazine,Chiral,Nitrile,Bromide,Carbamidine,Amine,Benzene, name is (S)-N-(3-Bromophenyl)-N’-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide, and the molecular formula is C12H14BNO2, Computed Properties of 1116571-01-7.
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https://en.wikipedia.org/wiki/Piperazine,
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