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Ligand · R1L

R1L · (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

R1L, (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (C36 H40 F N9 O3, 665.8 g/mol), in the MolNFT structures on…

Component
R1L
Formula
C36 H40 F N9 O3
Class
ligand
Structures
3
PDB entries
2

Binding sites

R1L in 3 structures; the first of them:

  • 7L5P · Crystal structure of the covalently bonded complex of rilzabrutinib with BTK · R1L A701 · binds LEU408, GLY409, THR410, GLY411, GLN412, VAL416, ALA428, ILE429 and 22 more
  • 7L5O · Crystal structure of the noncovalently bonded complex of rilzabrutinib with btk · R1L A701 · binds LEU408, GLY409, VAL416, ALA428, LYS430, MET449, THR474, GLU475 and 10 more
  • 7L5P · Crystal structure of the covalently bonded complex of rilzabrutinib with btk · R1L A701 · binds LEU408, THR410, GLY411, VAL416, ALA428, LYS430, MET449, VAL458 and 18 more

Residues it binds most

LEU 5, GLY 5, MET 5, THR 5, VAL 5, ILE 4, ALA 5, ARG 4, ASN 5, ASP 5 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • EDO · 1,2-ethanediol
  • ACT · Acetate ion
  • DMS · Dimethyl sulfoxide
  • PEG · Di(hydroxyethyl)ether

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