UCSF

ZINC29130616

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 16 Yes

Popular Name: 6-bromo-2-[[(2R)-pyrrolidin-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine 6-bromo-2-[[(2R)-pyrrolidin-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) 3.00 5.97 -45.55 3 3 1 45 281.177 2 ↓
Hi High (pH 8-9.5) 2.64 4.67 -14.53 1 3 0 37 280.169 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 691 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 691 0.54 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 691 0.54 Binding ≤ 10μM

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

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