3D print of Bruton’s Tyrosine Kinase in complex with small molecule inhibitor GDC-0834 created from PDB ID: 4OTF. The protein is colored according to the protein’s bFactor, or atomic heat. Colored orange is the protein’s active loop, a-loop, which displays an inactive conformation.
SAR studies focused on improving the pharmacokinetic (PK) properties of the previously reported potent and selective Btk inhibitor CGI-1746 (1) resulted in the clinical candidate GDC-0834 (2), which retained the potency and selectivity of CGI-1746, but with much improved PK in preclinical animal models. Structure based design efforts drove this work as modifications to 1 were investigated at both the solvent exposed region as well as ‘H3 binding pocket’.
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