NTE-1   Click here for help

GtoPdb Ligand ID: 8596

PDB Ligand
Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 19
Topological polar surface area 135.88
Molecular weight 733.42
XLogP 7.92
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)NCC(c1ccc(cc1)OCCCCCc1ccc(cc1)NC(=O)C(N1CCCC(C1=O)N)C1CCCCC1)Cc1cnc2c(c1)cccc2
Isomeric SMILES COC(=O)NC[C@H](c1ccc(cc1)OCCCCCc1ccc(cc1)NC(=O)[C@@H](N1CCC[C@@H](C1=O)N)C1CCCCC1)Cc1cnc2c(c1)cccc2
InChI InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1
InChI Key IGRIVAWLJUPVMM-UDEWTJCRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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 Click here for help
GtoPdb PubChem SID 252166797
PubChem CID 91801116
RCSB PDB Ligand 2Q6
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SynPHARM 82443 (in complex with insulin degrading enzyme)