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Ligand · 3XY

3XY · 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

3XY, 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile (C23 H21 F3 N6 S, 470.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding…

Component
3XY
Formula
C23 H21 F3 N6 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

3XY in 2 structures; the first of them:

  • 4X5Z · menin in complex with MI-136 · 3XY A605 · binds SER155, LEU177, SER178, GLU179, ASP180, HIS181, ALA182, PHE238 and 11 more
  • 4X5Z · Menin in complex with mi-136 · 3XY A605 · binds SER155, LEU177, SER178, GLU179, ASP180, HIS181, ALA182, PHE238 and 11 more

Residues it binds most

TYR 2, ALA 2, GLU 2, MET 2, SER 2, ASP 2, CYS 2, GLY 2, HIS 2, LEU 2 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • DMS · Dimethyl sulfoxide
  • EDO · 1,2-ethanediol
  • PG4 · Tetraethylene glycol

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