UCSF

ZINC06068314

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 4th, 2006 26 No

Popular Name: (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE (3-EXO)-3-(10,11-DIHYDRO-5H-DIBE…

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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) 0.42 14.08 -28.47 0 2 1 9 348.51 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.76e-06 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 210 0.36 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 880 0.33 Binding ≤ 10μM
ACHP-3-E Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic Eukaryotes 63 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 63.0957344 0.39 Binding ≤ 1μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 210 0.36 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 880 0.33 Binding ≤ 1μM
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 63.0957344 0.39 Binding ≤ 10μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 210 0.36 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 1995.26231 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable nicotinic acetylcholine receptors
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors
Highly sodium permeable acetylcholine nicotinic receptors

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