UCSF

ZINC64539863

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 19 Yes

Popular Name: 3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-(1-piperidyl)pyridine 3-[[(2S)-1-methylazetidin-2-yl]m…

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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) 2.23 6.94 -35.73 1 4 1 30 262.377 4 ↓
Hi High (pH 8-9.5) 2.23 3.61 -5.44 0 4 0 29 261.369 4 ↓
Mid Mid (pH 6-8) 2.23 7.4 -84.29 2 4 2 31 263.385 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 5700 0.39 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 250 0.49 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 838 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 250 0.49 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 141 0.50 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 250 0.49 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 5700 0.39 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 141 0.50 Binding ≤ 10μM

Rings

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

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