UCSF

ZINC03828421

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 14 Yes

Popular Name: (+/-)-2-(3-PYRIDINYL)-1-AZABICYCLO[2.2.2]OCTANE DIHYDROCHLORIDE (+/-)-2-(3-PYRIDINYL)-1-AZABICYC…

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CAS Number: 91556-75-1

Other Names:

MFCD11519950

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) 1.78 0.19 -34.31 1 2 1 17 189.282 1 ↓
Lo Low (pH 4.5-6) 1.78 0.31 -95.04 2 2 2 18 190.29 1 ↓

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 7 0.82 Binding ≤ 10μM
ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.82 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 69 0.72 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.82 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 34 0.75 Binding ≤ 10μM
Q8BGP7-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.82 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Subunit Alpha-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.64 ADME/T ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.64 ADME/T ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 1 0.90 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 7 0.82 Binding ≤ 1μM
ACHA7_MOUSE P49582 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Mouse 69 0.72 Binding ≤ 1μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 0.5 0.93 Binding ≤ 1μM
ACHA6_MOUSE Q9R0W9 Neuronal Acetylcholine Receptor Subunit Alpha-6, Mouse 1.1 0.90 Binding ≤ 1μM
ACHB3_MOUSE Q8BMN3 Neuronal Acetylcholine Receptor Subunit Beta-3, Mouse 7 0.82 Binding ≤ 1μM
ACHB4_MOUSE Q8R493 Neuronal Acetylcholine Receptor Subunit Beta-4, Mouse 0.5 0.93 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 1 0.90 Binding ≤ 1μM
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 7 0.82 Binding ≤ 10μM
ACHA7_MOUSE P49582 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Mouse 69 0.72 Binding ≤ 10μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 0.5 0.93 Binding ≤ 10μM
ACHA6_MOUSE Q9R0W9 Neuronal Acetylcholine Receptor Subunit Alpha-6, Mouse 1.1 0.90 Binding ≤ 10μM
ACHB3_MOUSE Q8BMN3 Neuronal Acetylcholine Receptor Subunit Beta-3, Mouse 7 0.82 Binding ≤ 10μM
ACHB4_MOUSE Q8R493 Neuronal Acetylcholine Receptor Subunit Beta-4, Mouse 0.5 0.93 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 1 0.90 Binding ≤ 10μM
ACHA3_MOUSE Q8R4G9 Neuronal Acetylcholine Receptor Subunit Alpha-3, Mouse 400 0.64 ADME/T ≤ 10μM
ACHB4_MOUSE Q8R493 Neuronal Acetylcholine Receptor Subunit Beta-4, Mouse 400 0.64 ADME/T ≤ 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% )