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Ligand · J2E

J2E · 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4, 4-dimethyl-4,5-dihydro-1H-pyrazol-5-one

J2E, 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4, 4-dimethyl-4,5-dihydro-1H-pyrazol-5-one (C24 H34 N2 O3, 398.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every binding site with its…

Component
J2E
Formula
C24 H34 N2 O3
Class
ligand
Structures
2
PDB entries
2

Binding sites

J2E in 2 structures; the first of them:

  • 6QGP · Crystal structure of T. brucei pde-B1 catalytic domain with inhibitor npd-0769 · J2E B1009 · binds HIS669, MET785, ILE823, ASN825, ALA837, VAL840, PHE844, MET861 and 2 more
  • 7ABE · Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor npd-769 · J2E A519 · binds TYR159, HIS160, MET273, ASN321, THR333, ILE336, MET337, PHE340 and 4 more

Residues it binds most

MET 5, PHE 5, ASN 5, GLN 5, HIS 5, ILE 5, TYR 4, SER 4, THR 4, TRP 3 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • ZN · Zinc ion
  • PEG · Di(hydroxyethyl)ether
  • GAI · Guanidine
  • DMS · Dimethyl sulfoxide
  • EDO · 1,2-ethanediol
  • EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid
  • FMT · Formic acid
  • GOL · Glycerol

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