Identification of YX0798, a potent and selective CDK9i. (A) Chemical structure of YX0798 (upper left) and YX0798-CDK9 molecular docking (bottom left). YX0798-CDK9 molecular docking via Schrödinger, using a publicly available AZD4573-CDK9 cocrystal structure. YX0798 interaction with CDK9 visualized in the adenosine triphosphate–binding pocket (right). (B) Kinome profiling of YX0798 at 100 nM using a scanMAX panel consisting of 468 kinases (Eurofins) and (C) the 13 hits identified with > 66% kinase inhibition. (D) The binding affinity of CDK9i YX0798 and AZD4573 using a kdELECT assay (Eurofins).
Figure 1.

Identification of YX0798, a potent and selective CDK9i. (A) Chemical structure of YX0798 (upper left) and YX0798-CDK9 molecular docking (bottom left). YX0798-CDK9 molecular docking via Schrödinger, using a publicly available AZD4573-CDK9 cocrystal structure. YX0798 interaction with CDK9 visualized in the adenosine triphosphate–binding pocket (right). (B) Kinome profiling of YX0798 at 100 nM using a scanMAX panel consisting of 468 kinases (Eurofins) and (C) the 13 hits identified with > 66% kinase inhibition. (D) The binding affinity of CDK9i YX0798 and AZD4573 using a kdELECT assay (Eurofins).

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