UCSF

ZINC26480756

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 27 No

Popular Name: [(2S,3aS,7aS)-2-(thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-phenylcy [(2S,3aS,7aS)-2-(thiazolidine-3-…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.38 12.21 -15.97 0 4 0 41 384.545 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5384322 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPCE-1-E Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPCE_RAT O70196 Prolyl Endopeptidase, Rat 1.3 0.46 Binding ≤ 1μM
PPCE_RAT O70196 Prolyl Endopeptidase, Rat 1.3 0.46 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )