UCSF

ZINC01532339

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 18 No

Popular Name: Decamethonium bromide Decamethonium bromide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 156-74-1 , 541-22-0

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) -4.01 14.78 -66.86 0 2 2 0 258.494 11 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.04e-06 g/l DrugBank-approved
Patent Database Links EP1829527; US2007224284 ChEBI
therap neuromuscular blocker MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 5900 0.41 Binding ≤ 10μM
HRH3-3-E Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 820 0.47 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 5730 0.41 Binding ≤ 10μM
Z104288-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other Other 1700 0.45 Binding ≤ 10μM
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 911 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 820 0.47 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 5900 0.41 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 3500 0.42 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 820 0.47 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 1700 0.45 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 5730 0.41 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1000 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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