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Ligand · 996

996 · N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide

996, N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide (C26 H40 N4 O2, 440.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
996
Formula
C26 H40 N4 O2
Class
ligand
Structures
2
PDB entries
1

Binding sites

996 in 2 structures; the first of them:

  • 4EWO · Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors · 996 A501 · binds LEU78, ASP80, GLY82, SER83, VAL117, PRO118, TYR119, THR120 and 15 more
  • 4EWO · Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors · 996 A501 · binds LEU78, ASP80, GLY82, SER83, VAL117, PRO118, TYR119, THR120 and 15 more

Residues it binds most

ILE 2, THR 2, ARG 2, ASP 2, GLY 2, TYR 2, VAL 2, GLN 2, LEU 2, LYS 2 (residue and the binding sites it lines).

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