NTE-1

Ligand id: 8596

Name: NTE-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 135.88
Molecular weight 733.42
XLogP 10.19
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
methyl N-[(2S)-2-[4-[5-[4-[[(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl]amino]phenyl]pentoxy]phenyl]-3-quinolin-3-ylpropyl]carbamate
Database Links
PubChem CID 91801116
RCSB PDB Ligand 2Q6
Search Google for chemical match using the InChIKey IGRIVAWLJUPVMM-UDEWTJCRSA-N
Search Google for chemicals with the same backbone IGRIVAWLJUPVMM
Search UniChem for chemical match using the InChIKey IGRIVAWLJUPVMM-UDEWTJCRSA-N
Search UniChem for chemicals with the same backbone IGRIVAWLJUPVMM
SynPHARM 82443 (in complex with insulin degrading enzyme)
Comments
NTE-1 is reported as an inhibitor of insulin-degrading enzyme (IDE) [1]. The compound binds to an exosite, distinct from the active enzyme site.