GL1X · GenesisL1 explorer

Ligand · 10J

10J · 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile

10J, 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile (C25 H21 N5 O2 S, 455.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every…

Component
10J
Formula
C25 H21 N5 O2 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

10J in 2 structures; the first of them:

  • 4H1E · Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl… · 10J A501 · binds SER71, GLN73, GLY74, LEU91, ASP93, GLY95, SER96, VAL130 and 12 more
  • 4H1E · Structure of bace-1 bound to (7AR)-6-benzoyl-7A-(4-(3-cyanophenyl)… · 10J A501 · binds SER71, GLN73, GLY74, LEU91, ASP93, GLY95, SER96, VAL130 and 12 more

Residues it binds most

GLY 4, SER 4, ASP 4, ILE 4, THR 4, TYR 4, ARG 4, GLN 4, LEU 4, PHE 4 (residue and the binding sites it lines).

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