UCSF

ZINC13798253

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 13 Yes

Popular Name: 2-Chloro-5-(pyrrolidin-1-ylmethyl)pyridine 2-Chloro-5-(pyrrolidin-1-ylmethy…

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CAS Numbers: 1193388-62-3 , 230617-66-0 , [230617-66-0]

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) 1.93 6.09 -41.38 1 2 1 17 197.689 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

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 9 0.87 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 8.8 0.87 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 8.8 0.87 Binding ≤ 10μM

Rings

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