GL1X · GenesisL1 explorer

Ligand · AA9

AA9 · N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide

AA9, N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide (C35 H47 N5 O5 S, 649.8 g/mol), in the MolNFT structures on GenesisL1…

Component
AA9
Formula
C35 H47 N5 O5 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

AA9 in 2 structures; the first of them:

  • 2XFK · Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)… · AA9 A500 · binds SER71, GLY72, GLN73, GLY74, LEU91, ASP93, GLY95, SER96 and 20 more
  • 2XFK · Human bace-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)… · AA9 A500 · binds SER71, GLY72, GLN73, GLY74, LEU91, ASP93, GLY95, SER96 and 20 more

Residues it binds most

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

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