UCSF

ZINC64539347

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 26 No

Popular Name: (13aS)-2,3,11-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-7-ium-10-o (13aS)-2,3,11-trimethoxy-7-methy…

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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) -1.53 8.08 -45.13 1 5 1 48 356.442 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 8400 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 8400 0.27 Binding ≤ 10μM

Rings

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

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