UCSF

ZINC13491029

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 13 Yes

Popular Name: (7S)-7-(3-pyridyl)-1-azabicyclo[2.2.1]heptane (7S)-7-(3-pyridyl)-1-azabicyclo[…

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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) 1.32 5.7 -34.77 1 2 1 17 175.255 1 ↓
Lo Low (pH 4.5-6) 1.32 5.99 -93.07 2 2 2 19 176.263 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0994875A1; WO1999000385A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 2 0.94 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1.89 0.94 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1.89 0.94 Binding ≤ 10μM

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