UCSF

ZINC64539797

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 22 Yes

Popular Name: 2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridyl]isoindoline 2-[5-[[(2S)-pyrrolidin-2-yl]meth…

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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) 2.33 7.19 -40.95 2 4 1 42 296.394 4 ↓
Lo Low (pH 4.5-6) 2.33 7.65 -93.06 3 4 2 43 297.402 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 812 0.39 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 158 0.43 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 3960 0.34 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 509 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 158 0.43 Binding ≤ 1μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 812 0.39 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 50.9 0.46 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 158 0.43 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 812 0.39 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 50.9 0.46 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 3960 0.34 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.