UCSF

ZINC66166711

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 34 Yes

Popular Name: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)hexane-1,6-diamine N-[(7-methoxy-1,3-benzodioxol-5-…

Find On: PubMed — Wikipedia — Google

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) 5.84 11.81 -88.41 4 6 2 70 463.622 11 ↓

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 21 0.32 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.52 0.32 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5.19 0.34 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.52 0.32 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 5.19 0.34 Binding ≤ 10μM

Rings

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

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