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. 2019 Jul 25;25(52):12037–12041. doi: 10.1002/chem.201902810

Figure 5.

Figure 5

“Kinked” compound library virtual screen and crystal structure of indoloisoquinolinone 15. (A) Schematic representation of the generation of the “kinked” compound library and virtual screen leading to the hit 15. (B) Dose dependent cross peak shifts in the 2D 1H/15N HSQC NMR spectra of GCP‐KRASG12D on addition of 15 R. (C) NMR K D titration of 15 R binding to GCP‐KRASG12D showing a K D of 1 mm. (D) X‐Ray co‐crystal structure of 15 R binding to the SI/II‐pocket of GCP‐KRASG12D. (E) X‐Ray co‐crystal structure of 15 R binding to the SI/II‐pocket of GCP‐KRASG12D in green overlaid with the docking pose in orange.