2025-02-01_00000239|ligand|9HBO

Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations. Compound 51 bound to EGFRinsNPG [V948R]; X-ray diffraction 2.45Å
Protein #1 332 residues (85% resolved)

GSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG

GSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQG
Non polymer #2 A1IUK

InChI=1S/C23H19F4N7O/c1-3-21(35)32-9-18-19(10-32)33(20-4-5-28-11-29-20)22(31-18)14-6-13(16(24)7-17(14)25)15-8-30-34(12(15)2)23(26)27/h4-8,11,23H,3,9-10H2,1-2H3

CCC(=O)N1Cc2c(n(c(n2)c3cc(c(cc3F)F)c4cnn(c4C)C(F)F)c5ccncn5)C1
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Reference