UCSF

ZINC12504440

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 24 Yes

Popular Name: (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1…

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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) 4.79 9.4 -72.28 5 3 2 54 327.516 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.95e-06 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 89 0.41 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 202 0.39 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 1.5 0.51 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 89 0.41 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 3.5 0.49 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 1.4 0.52 Binding ≤ 1μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 202 0.39 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 1.5 0.51 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 89 0.41 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 3.5 0.49 Binding ≤ 10μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 202 0.39 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 1.4 0.52 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% )