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Ligand · 15R

15R · (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one

15R, (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one (C33 H30 F N5 O4, 579.6 g/mol), in the MolNFT structures on GenesisL1: bound…

Component
15R
Formula
C33 H30 F N5 O4
Class
ligand
Structures
2
PDB entries
1

Binding sites

15R in 2 structures; the first of them:

  • 4HHY · Crystal structure of PARP catalytic domain in complex with novel inhibitors · 15R A401 · binds ASP105, LEU108, ASP109, GLU111, VAL112, TRP200, HIS201, GLY202 and 15 more
  • 4HHY · Crystal structure of parp catalytic domain in complex with novel inhibitors · 15R A401 · binds ASP105, LEU108, ASP109, GLU111, VAL112, TRP200, HIS201, GLY202 and 15 more

Residues it binds most

TYR 8, GLY 8, ALA 8, ASP 8, ILE 8, GLU 8, LYS 8, ARG 8, HIS 8, LEU 8 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • PEG · Di(hydroxyethyl)ether

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