UCSF

ZINC13686283

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 14 Yes

Popular Name: 1-(piperidin-3-ylmethyl)pyridin-2(1H)-one 1-(piperidin-3-ylmethyl)pyridin-…

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Other Names:

DNC013011

MFCD16074787

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) 0.53 4.91 -47.09 2 3 1 39 193.27 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 4630 0.53 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 5550 0.53 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 1780 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 4630 0.53 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1780 0.57 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 5550 0.53 Binding ≤ 10μM

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