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Ligand · V1S

V1S · (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide

V1S, (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide (C28 H38 F N5 O3, 511.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component
V1S
Formula
C28 H38 F N5 O3
Class
ligand
Structures
2
PDB entries
1

Binding sites

V1S in 2 structures; the first of them:

  • 6XEC · Structure of human HDAC2 in complex with ketone inhibitor (compound O) · V1S A411 · binds GLY28, HIS29, PRO30, MET31, GLU99, ASP100, LEU140, HIS141 and 12 more
  • 6XEC · Structure of human HDAC2 in complex with ketone inhibitor (compound O) · V1S A411 · binds GLY28, HIS29, PRO30, MET31, GLU99, ASP100, HIS141, HIS142 and 10 more

Residues it binds most

HIS 6, GLY 6, ASP 6, PHE 6, LEU 6, GLU 6, MET 6, PRO 6, TYR 6, CYS 5 (residue and the binding sites it lines).

Found with

  • CA · Calcium ion
  • ZN · Zinc ion
  • SO4 · Sulfate ion
  • PEG · Di(hydroxyethyl)ether

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