UCSF

ZINC04638275

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2005 12 Yes

Popular Name: 3-(pyrrolidin-3-yloxy)pyridine 3-(pyrrolidin-3-yloxy)pyridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1185083-43-5 , 1219982-49-6 , 224818-27-3 , N/A , [1185083-43-5]

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) 0.83 2.44 -46.27 2 3 1 39 165.216 2 ↓
Lo Low (pH 4.5-6) 0.83 2.72 -90.43 3 3 2 40 166.224 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 100 0.82 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 45 0.86 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 209 0.78 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 100 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 100 0.82 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 100 0.82 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 45 0.86 Binding ≤ 1μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 100 0.82 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 100 0.82 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 45 0.86 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% )