6l16

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Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives

Structural highlights

Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 2.1Å
Ligands:E2U, SEP
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Publication Abstract from PubMed

Pim-1 kinase has been widely regarded as an attractive target for anticancer drugs. Here, we reported our continued efforts in structure-based optimization of compound 10-DEBC, a previously identified micromolar Pim-1 inhibitor. Guided by the Site Identification by Ligand Competitive Saturation (SILCS) method, we quickly obtained a series of 10-DEBC derivatives with significantly improved activity and selectivity. In particular, compound 26 exhibited an IC50 value of 0.9 nM, as well as 220- and 8-fold selectivity over Pim-2 and Pim-3 kinases, respectively.

Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.,Li G, Zhang W, Xie Y, Li Y, Cao R, Zheng G, Huang N, Zhou Y J Chem Inf Model. 2020 May 14. doi: 10.1021/acs.jcim.0c00245. PMID:32407627[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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See Also

References

  1. ↑ Li G, Zhang W, Xie Y, Li Y, Cao R, Zheng G, Huang N, Zhou Y. Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J Chem Inf Model. 2020 May 14. doi: 10.1021/acs.jcim.0c00245. PMID:32407627 doi:http://dx.doi.org/10.1021/acs.jcim.0c00245

Contents


PDB ID 6l16

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