UCSF

ZINC13859955

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 31 No

Popular Name: 1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium 1-(11-quinolin-1-ium-1-ylundecyl…

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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) -0.58 19.88 -62.75 0 2 2 8 412.621 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 2580 0.25 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 10 0.36 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 500 0.28 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 10 0.36 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 500 0.28 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 2580 0.25 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

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