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Ligand · B91

B91 · 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

B91, 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (C29 H25 F3 N8 O, 558.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
B91
Formula
C29 H25 F3 N8 O
Class
ligand
Structures
2
PDB entries
1

Binding sites

B91 in 2 structures; the first of them:

  • 3KFA · Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl… · B91 A1 · binds LEU248, VAL256, ALA269, VAL270, LYS271, GLU282, GLU286, VAL289 and 20 more
  • 3KFA · Structural analysis of dfg-in and dfg-out dual src-abl inhibitors sharing a common vinyl… · B91 A1 · binds LEU248, VAL256, ALA269, VAL270, LYS271, GLU282, GLU286, VAL289 and 20 more

Residues it binds most

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

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