UCSF

ZINC14947335

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 36 Yes

Popular Name: (1R,3R,5S,9E)-9-ethylidene-7-methyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo[3.3.1]n (1R,3R,5S,9E)-9-ethylidene-7-met…

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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) 7.53 14.95 -146.22 7 4 3 70 489.772 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 16 0.30 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 31 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 15.7 0.30 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 30.8 0.29 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 15.7 0.30 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 30.8 0.29 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% )