UCSF

ZINC58538084

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 26 Yes

Popular Name: N-[5-[2-[[(1R,5R,6S)-3-azabicyclo[3.2.1]octan-6-yl]oxy]phenyl]-3-pyridyl]methanesulfonamide N-[5-[2-[[(1R,5R,6S)-3-azabicycl…

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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) 2.48 4.81 -80.24 2 6 0 87 373.478 5 ↓
Mid Mid (pH 6-8) 2.48 5.26 -68.82 3 6 1 88 374.486 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4780 0.29 Binding ≤ 10μM
Z104283-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 336 0.35 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 3 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.158 0.53 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 336 0.35 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 4750 0.29 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.158 0.53 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 336 0.35 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2.99 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors

Rings

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

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