NTE-2   Click here for help

GtoPdb Ligand ID: 8597

PDB Ligand
Compound class: Synthetic organic
Comment: NTE-2 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 18
Topological polar surface area 126.65
Molecular weight 735.42
XLogP 8.85
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)NCC(c1cc(CCCCCc2ccc(cc2)NC(=O)C(N2CCCC(C2=O)N)C2CCCCC2)ccc1F)Cc1cnc2c(c1)cccc2
Isomeric SMILES COC(=O)NC[C@H](c1cc(CCCCCc2ccc(cc2)NC(=O)[C@@H](N2CCC[C@@H](C2=O)N)C2CCCCC2)ccc1F)Cc1cnc2c(c1)cccc2
InChI InChI=1S/C44H54FN5O4/c1-54-44(53)48-29-35(26-32-25-34-15-8-9-17-40(34)47-28-32)37-27-31(20-23-38(37)45)12-5-2-4-11-30-18-21-36(22-19-30)49-42(51)41(33-13-6-3-7-14-33)50-24-10-16-39(46)43(50)52/h8-9,15,17-23,25,27-28,33,35,39,41H,2-7,10-14,16,24,26,29,46H2,1H3,(H,48,53)(H,49,51)/t35-,39+,41+/m1/s1
InChI Key SDVPSGCYRLUZSS-WXSHXSFMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl N-[(2S)-2-[5-[5-[4-[[(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl]amino]phenyl]pentyl]-2-fluorophenyl]-3-quinolin-3-ylpropyl]carbamate
Database Links Click here for help
GtoPdb PubChem SID 252166798
PubChem CID 91801117
RCSB PDB Ligand 2QX
Search Google for chemical match using the InChIKey SDVPSGCYRLUZSS-WXSHXSFMSA-N
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SynPHARM 82444 (in complex with insulin degrading enzyme)
UniChem Compound Search for chemical match using the InChIKey SDVPSGCYRLUZSS-WXSHXSFMSA-N
UniChem Connectivity Search for chemical match using the InChIKey SDVPSGCYRLUZSS-WXSHXSFMSA-N