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Ligand · 7H9

7H9 · 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone

7H9, 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone (C29 H41 F N5 O2 +1, 510.7 g/mol), in the MolNFT structures…

Component
7H9
Formula
C29 H41 F N5 O2 +1
Class
ligand
Structures
4
PDB entries
2

Binding sites

7H9 in 4 structures; the first of them:

  • 5M6L · Small Molecule inhibitors of IAP · 7H9 A403 · binds LEU292, LYS297, VAL298, LYS299, GLY306, LEU307, THR308, ASP309 and 6 more
  • 5M6N · Small Molecule inhibitors of IAP · 7H9 A1004 · binds VAL292, ASP297, VAL298, LYS299, GLY306, LEU307, ARG308, CYS309 and 6 more
  • 5M6L · Small molecule inhibitors of iap · 7H9 A403 · binds LEU292, LYS297, VAL298, LYS299, GLY306, LEU307, THR308, ASP309 and 6 more
  • 5M6N · Small molecule inhibitors of iap · 7H9 A1004 · binds VAL292, ASP297, VAL298, LYS299, GLY306, LEU307, ARG308, CYS309 and 5 more

Residues it binds most

TRP 6, ASP 6, LYS 6, VAL 6, LEU 6, GLU 6, GLY 6, ARG 4, CYS 4, PHE 4 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion
  • NA · Sodium ion
  • SO4 · Sulfate ion

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