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Ligand · 18R

18R · 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide

18R, 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide (C30 H33 N7 O2, 523.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site…

Component
18R
Formula
C30 H33 N7 O2
Class
ligand
Structures
2
PDB entries
1

Binding sites

18R in 2 structures; the first of them:

  • 4HCT · Crystal structure of ITK in complex with compound 52 · 18R A701 · binds ILE369, GLY370, SER371, GLN373, PHE374, VAL377, ALA389, LYS391 and 17 more
  • 4HCT · Crystal structure of itk in complex with compound 52 · 18R A701 · binds ILE369, GLY370, SER371, GLN373, PHE374, VAL377, ALA389, LYS391 and 17 more

Residues it binds most

PHE 2, MET 2, VAL 2, ASP 2, GLY 2, ILE 2, LEU 2, SER 2, ALA 2, CYS 2 (residue and the binding sites it lines).

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