UCSF

ZINC13679420

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 37 Yes

Popular Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide N-[2-(5-methoxy-1H-indol-3-yl)et…

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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) 6.57 12.66 -37.04 4 6 1 80 499.679 12 ↓

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 2 0.33 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 3 0.32 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 2.3 0.33 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.65 0.35 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2.5 0.33 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 3 0.32 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 2.3 0.33 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.65 0.35 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 3 0.32 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2.5 0.33 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

Rings

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

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