UCSF

ZINC05422400

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2006 13 Yes

Popular Name: 3-(1-Ethyl-2-pyrrolidinyl)pyridine; Ethylnornicotine; LS-131603; Pyridine, 3-(1-ethyl-2-pyrrolidinyl)- 3-(1-Ethyl-2-pyrrolidinyl)pyridi…

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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) 1.47 6.62 -33.04 1 2 1 17 177.271 2 ↓
Lo Low (pH 4.5-6) 1.47 6.9 -90.91 2 2 2 19 178.279 2 ↓

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 17 0.84 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 17 0.84 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 17 0.84 Binding ≤ 10μM

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