UCSF

ZINC11524131

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 6th, 2007 12 Yes

Popular Name: 3-(pyrrolidin-1-ylmethyl)pyridine 3-(pyrrolidin-1-ylmethyl)pyridine

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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) 0.91 0.44 -36.37 1 2 1 17 163.244 2 ↓
Lo Low (pH 4.5-6) 0.91 0.56 -94.94 2 2 2 19 164.252 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 30 0.88 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 30 0.88 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 30 0.88 Binding ≤ 10μM

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