UCSF

ZINC01682433

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 7 No

Popular Name: ALLYL TRIMETHYLAMMONIUM BROMIDE ALLYL TRIMETHYLAMMONIUM BROMIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1516-27-4 , 3004-51-1 , 4021-08-3 , 4225-04-7 , Allyltrimethylammonium bromide , Allyltrimethylammonium chloride

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) -2.99 4.21 -27.76 0 1 1 0 100.185 2 ↓

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 3 1.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 2.92 1.71 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 2.92 1.71 Binding ≤ 10μM

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

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