UCSF

ZINC03995599

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 36 No

Popular Name: Ambenonium Ambenonium

Find On: PubMed — Wikipedia — Google

CAS Numbers: 115-79-7 , 7648-98-8

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) -3.42 12.95 -78.82 2 6 2 58 537.576 15 ↓
Hi High (pH 8-9.5) -3.23 11.67 -65.3 1 6 1 65 536.568 15 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.42e-07 g/l DrugBank-approved
PUBCHEM_PATENT_ID EP0166724A1; EP0193926A2; EP0301392A1; EP0453515B1; EP0665009A1; EP0665009B1; EP0705085B1; EP0711292A1; EP0831772A2; EP0951536A1; EP1021204A2; US4068003; US4279994; US4439427; US4609374; US4624847; US4627971; US4661509; US4693886; US4948807; US5010056; US IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.12 0.39 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.7 0.36 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.12 0.39 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.7 0.36 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 7000 0.20 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% )