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Ligand · 93N

93N · 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile

93N, 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile (C21 H23 F3 N4 O, 404.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues…

Component
93N
Formula
C21 H23 F3 N4 O
Class
ligand
Structures
2
PDB entries
1

Binding sites

93N in 2 structures; the first of them:

  • 3N3G · 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not… · 93N A221 · binds TYR18, GLN19, GLY20, PHE146, LEU147, TYR148, ARG149, SER185 and 3 more
  • 3N3G · 4-(3-trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not… · 93N A221 · binds TYR18, GLN19, GLY20, PHE146, LEU147, TYR148, ARG149, SER185 and 3 more

Residues it binds most

PHE 2, TYR 2, ARG 2, ASN 2, GLN 2, GLY 2, LEU 2, SER 2, TRP 2 (residue and the binding sites it lines).

Found with

  • 935 · (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
  • SO4 · Sulfate ion
  • DMS · Dimethyl sulfoxide
  • GOL · Glycerol
  • PEG · Di(hydroxyethyl)ether

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