UCSF

ZINC01704463

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 8 No

Popular Name: 3-Bromo-N,N,N-trimethylpropan-1-aminium bromide 3-Bromo-N,N,N-trimethylpropan-1-…

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CAS Numbers: 3779-42-8 , [3779-42-8]

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) -2.63 2.9 -32.4 0 1 1 0 181.097 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 9 1.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 8.79 1.41 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 8.79 1.41 Binding ≤ 10μM

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