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Ligand · KBI

KBI · trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol

KBI, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol (C21 H23 F3 N6 O2, 448.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site…

Component
KBI
Formula
C21 H23 F3 N6 O2
Class
ligand
Structures
2
PDB entries
1

Binding sites

KBI in 2 structures; the first of them:

  • 3TTI · Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK… · KBI A465 · binds ILE70, GLY71, VAL78, ALA91, ILE92, LYS93, MET115, ILE124 and 13 more
  • 3TTI · Crystal structure of JNK3 complexed with cc-930, an orally active anti-fibrotic jnk… · KBI A465 · binds ILE70, GLY71, VAL78, ALA91, ILE92, LYS93, MET115, ILE124 and 13 more

Residues it binds most

LEU 2, ILE 2, MET 2, ALA 2, VAL 2, ASN 2, ASP 2, GLN 2, GLU 2, GLY 2 (residue and the binding sites it lines).

Found with

  • GOL · Glycerol

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