UCSF

ZINC13756425

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 28 Yes

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

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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) 5.36 13.02 -13.11 0 4 0 41 386.58 7 ↓

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 17 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPCE_HUMAN P48147 Prolyl Endopeptidase, Human 17 0.39 Binding ≤ 1μM
PPCE_HUMAN P48147 Prolyl Endopeptidase, Human 17 0.39 Binding ≤ 10μM

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