UCSF

ZINC03814201

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 30 No

Popular Name: allyl-[4-[5-[4-(allyl-dimethyl-ammonio)phenyl]-3-oxo-pentyl]phenyl]-dimethyl-ammonium allyl-[4-[5-[4-(allyl-dimethyl-a…

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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) -2.33 19.04 -69.16 0 3 2 17 406.614 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 57 0.34 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 50 0.34 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 79 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 8 0.38 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 8 0.38 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 10 0.37 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 50 0.34 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 8 0.38 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 10 0.37 Binding ≤ 10μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 8 0.38 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 50 0.34 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.1 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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