UCSF

ZINC13756427

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 27 Yes

Popular Name: 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4,4-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) 4.86 12.21 -12.74 0 4 0 41 372.553 6 ↓

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 58 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPCE_HUMAN P48147 Prolyl Endopeptidase, Human 58 0.38 Binding ≤ 1μM
PPCE_HUMAN P48147 Prolyl Endopeptidase, Human 58 0.38 Binding ≤ 10μM

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