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Ligand · 746

746 · 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide

746, 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide (C34 H37 N5 O4, 579.7 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB entries).…

Component
746
Formula
C34 H37 N5 O4
Class
ligand
Structures
6
PDB entries
3

Binding sites

746 in 6 structures; the first of them:

  • 3OCS · Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746 · 746 A999 · binds LEU408, GLY409, THR410, GLY411, GLN412, PHE413, VAL416, ALA428 and 17 more
  • 4Y93 · Crystal structure of the PH-TH-kinase construct of Bruton's tyrosine kinase (Btk) · 746 A702 · binds GLU407, LEU408, GLY409, THR410, GLY411, GLN412, PHE413, VAL416 and 17 more
  • 4Y95 · Crystal structure of the kinase domain of Bruton's tyrosine kinase with mutations in the… · 746 A701 · binds LEU408, GLY409, THR410, GLY411, GLN412, PHE413, VAL416, ALA428 and 18 more
  • 3OCS · Crystal structure of BRUTON'S tyrosine kinase in complex with inhibitor CGI1746 · 746 A999 · binds LEU408, GLY409, THR410, GLY411, GLN412, PHE413, VAL416, ALA428 and 17 more
  • 4Y93 · Crystal structure of the pH-th-kinase construct of BRUTON'S tyrosine kinase (btk) · 746 A702 · binds GLU407, LEU408, GLY409, THR410, GLY411, GLN412, PHE413, VAL416 and 17 more
  • 4Y95 · Crystal structure of the kinase domain of BRUTON'S tyrosine kinase with mutations in the… · 746 A701 · binds LEU408, GLY409, THR410, GLY411, GLN412, PHE413, VAL416, ALA428 and 18 more

Residues it binds most

GLY 12, THR 12, VAL 12, LEU 12, ALA 12, ASN 12, ASP 12, TYR 12, MET 12, GLU 12 (residue and the binding sites it lines).

Found with

  • BME · Beta-mercaptoethanol
  • CA · Calcium ion
  • ZN · Zinc ion
  • SO4 · Sulfate ion
  • GOL · Glycerol
  • PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol

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