UCSF

ZINC13859944

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 35 No

Popular Name: 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[11-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]undecyl]p 3-[(2S)-1-methylpyrrolidin-2-yl]…

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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) -2.56 16.18 -67.58 0 4 2 14 478.769 14 ↓
Mid Mid (pH 6-8) -2.56 18.66 -138.3 1 4 3 15 479.777 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 430 0.25 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5220 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 430 0.25 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 430 0.25 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 5220 0.21 Functional ≤ 10μM

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