UCSF

ZINC58538384

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 21 Yes

Popular Name: (1S,5S,6R)-6-[2-(3-pyridyl)phenoxy]-3-azabicyclo[3.2.1]octane (1S,5S,6R)-6-[2-(3-pyridyl)pheno…

Find On: PubMed — Wikipedia — Google

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) 3.10 8.07 -46.69 2 3 1 39 281.379 3 ↓
Lo Low (pH 4.5-6) 3.10 8.55 -83.45 3 3 2 40 282.387 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 17 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 16.9 0.52 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 16.9 0.52 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.