UCSF

ZINC13704680

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 38 Yes

Popular Name: (1S,5S,7R,9E)-9-ethylidene-3,8,8-trimethyl-N'-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo (1S,5S,7R,9E)-9-ethylidene-3,8,8…

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) 8.35 15.2 -155.83 7 4 3 70 517.826 10 ↓

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 17 0.29 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 21 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 16.5 0.29 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 20.8 0.28 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 16.5 0.29 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 20.8 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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