UCSF

ZINC03173766

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2004 19 Yes

Popular Name: VESAMICOL HYDROCHLORIDE VESAMICOL HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112709-60-1 , 120447-62-3 , 22232-64-0

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) 3.57 8.1 -34.01 2 2 1 25 260.401 2 ↓

Vendor Notes

Note Type Comments Provided By
therap acetylcholine transport blocker (vesicular) MicroSource Spectrum
mechanism Can be broadly categorized as a cholinergic physiological antagonist, because it reduces the apparent activity of cholinergic neurons, but does not act at the post-synaptic ACh receptor. IBScreen Bioactives
mechanism Causes a non-competitive and reversible block of the intracellular transporter responsible for carrying newly synthesised ACh into storage vesicles in the pre-synaptic nerve terminal. IBScreen Bioactives
Therapy Potent inhibitor of vesicular acetylcholine storage SMDC MicroSource
mechanism Potent non-competitive inhibitor of acetylcholine storage. IBScreen Bioactives
biological_use Skeletal muscle relaxant IBScreen Bioactives
mechanism Sympatholytic-alpha. IBScreen Bioactives
mechanism This transport process is driven by a proton gradient between cell organelles and the cytoplasm. IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 40 0.55 Binding ≤ 1μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 34 0.55 Binding ≤ 1μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 3000 0.41 Binding ≤ 10μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 34 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle

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