UCSF

ZINC56851051

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 28 No

Popular Name: [(3S,3aS,6S,6aS)-3-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] [(3S,3aS,6S,6aS)-3-(3-phenylprop…

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Annotations

Vendors

    None

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) 3.96 8.56 -8.02 1 5 0 57 381.472 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHLE-6-E Butyrylcholinesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 201 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 201 0.33 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 201 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

Rings

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

No pre-computed analogs available. Try a structural similarity search.