UCSF

ZINC00517558

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 13 Yes

Popular Name: (S)-3-(1-Methyl-2-piperidinyl)pyridine; LS-131787; Pyridine, 3-(1-methyl-2-piperidinyl)-, (S)- (S)-3-(1-Methyl-2-piperidinyl)py…

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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) 1.60 6.39 -33.93 1 2 1 17 177.271 1 ↓
Lo Low (pH 4.5-6) 1.60 6.68 -93 2 2 2 19 178.279 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 9700 0.54 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 450 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 450 0.68 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 9700 0.54 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 450 0.68 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors

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