UCSF

ZINC64540902

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 18 Yes

Popular Name: 3-pyrrolidin-1-yl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine 3-pyrrolidin-1-yl-5-[[(2S)-pyrro…

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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) 1.75 5.02 -39.33 2 4 1 42 248.35 4 ↓
Lo Low (pH 4.5-6) 1.75 5.49 -87.81 3 4 2 43 249.358 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 4170 0.42 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 6460 0.40 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 445 0.49 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 1680 0.45 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 297 0.51 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 1560 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 445 0.49 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 297 0.51 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 445 0.49 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 4170 0.42 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1570 0.45 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 6460 0.40 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 1680 0.45 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 1560 0.45 Functional ≤ 10μM

Rings

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

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