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Ligand · LUP

LUP · 5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl) amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide

LUP, 5-cyclopropyl-N-{1-[({trans-4-[(4,4,4-trifluorobutyl) amino]cyclohexyl}methyl)sulfonyl]piperidin-4-yl}-1,2-oxazole-3-carboxamide (C23 H35 F3 N4 O4 S, 520.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB…

Component
LUP
Formula
C23 H35 F3 N4 O4 S
Class
ligand
Structures
2
PDB entries
2

Binding sites

LUP in 2 structures; the first of them:

  • 6O9O · Crystal structure of SMYD3 with potent and selective isoxazole amide inhibitor 1 · LUP A510 · binds CYS180, ASN181, SER182, PHE183, THR184, CYS186, MET190, GLU192 and 11 more
  • 6P6G · Co-crystal structure of human SMYD3 with isoxazole amides inhibitors · LUP A510 · binds CYS180, ASN181, SER182, PHE183, THR184, CYS186, MET190, GLU192 and 11 more

Residues it binds most

CYS 2, GLU 2, SER 2, TYR 2, ASN 2, ASP 2, HIS 2, ILE 2, LEU 2, LYS 2 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • ZN · Zinc ion
  • GOL · Glycerol

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