UCSF

ZINC19796050

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2008 18 Yes

Popular Name: Huperzine A Huperzine A

Find On: PubMed — Wikipedia — Google

CAS Numbers: 102518-79-6 , 120786-18-7 , [102518-79-6]

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) 2.65 4.33 -56.88 4 3 1 61 243.33 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.66e-01 g/l DrugBank-experimental
therap anticholinesterase, cognition enhancer MicroSource Spectrum
Therapy Inhibitors: acetylcholinesterase inhibitor SMDC Iconix
PUBCHEM_PATENT_ID US5177082 IBM Patent Data
Purity ¡Ý99.0% ( HPLC ) APIChem

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 94 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 11.4 0.62 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 120 0.54 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 114 0.54 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 23.6 0.59 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 150 0.53 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 114 0.54 Binding ≤ 10μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 23.6 0.59 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 150 0.53 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 11.4 0.62 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 120 0.54 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% )