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Ligand · YW5

YW5 · 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one

YW5, 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one (C34 H31 F N4 O, 530.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every…

Component
YW5
Formula
C34 H31 F N4 O
Class
ligand
Structures
2
PDB entries
2

Binding sites

YW5 in 2 structures; the first of them:

  • 8GB4 · EGFR(T790M/V948R) kinase in complex with benzimidazole allosteric inhibitor · YW5 A1103 · binds PHE723, VAL726, ALA743, ILE744, LYS745, LEU747, ALA755, GLU758 and 14 more
  • 8GK5 · EGFR(T790M/V948R) kinase in complex with osimertinib and benzimidazole allosteric… · YW5 A1102 · binds ALA722, PHE723, VAL726, ALA743, ILE744, LYS745, LEU747, ALA755 and 15 more

Residues it binds most

LEU 8, ALA 8, ILE 8, MET 8, PHE 8, GLU 8, THR 8, ARG 8, ASP 8, CYS 8 (residue and the binding sites it lines).

Found with

  • ANP · Phosphoaminophosphonic acid-adenylate ester
  • Q6K · ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
  • MG · Magnesium ion

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