GL1X · GenesisL1 explorer

Ligand · 3XW

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

3XW, 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile (C28 H27 F3 N8 S, 564.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2…

Component
3XW
Formula
C28 H27 F3 N8 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

3XW in 2 structures; the first of them:

  • 4X5Y · Menin in complex with MI-503 · 3XW A601 · binds SER155, LEU177, SER178, GLU179, ASP180, HIS181, ALA182, PHE238 and 14 more
  • 4X5Y · Menin in complex with mi-503 · 3XW A601 · binds SER155, LEU177, SER178, GLU179, ASP180, HIS181, ALA182, PHE238 and 14 more

Residues it binds most

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

Found with

  • SO4 · Sulfate ion
  • DMS · Dimethyl sulfoxide
  • EDO · 1,2-ethanediol
  • EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid
  • PG4 · Tetraethylene glycol

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