UCSF

ZINC28708850

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 14 Yes

Popular Name: (1S,5S)-3-(3-pyridyl)-3,6-diazabicyclo[3.2.1]octane (1S,5S)-3-(3-pyridyl)-3,6-diazab…

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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) 2.00 3.22 -43.2 2 3 1 33 190.27 1 ↓
Mid Mid (pH 6-8) 2.00 3.66 -86.99 3 3 2 34 191.278 1 ↓

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 0 0.00 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 72 0.71 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 0.1 1.00 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 0.1 1.00 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 72 0.71 Functional ≤ 10μM

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