UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-6-[2-(5-methoxy-3-pyridyl)phenoxy]-3-azabicyclo[3.2.1]octane (1R,5R,6S)-6-[2-(5-methoxy-3-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 94 0.43 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 33 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 94.1 0.43 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 94.1 0.43 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 32.7 0.46 Functional ≤ 10μM

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) 3.30 7.33 -48.3 2 4 1 48 311.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-[[(1S,5S,6R)-3-azabicyclo[3.2.1]octan-6-yl]oxy]phenyl]pyridin-3-ol 5-[2-[[(1S,5S,6R)-3-azabicyclo[3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 8320 0.32 Binding ≤ 10μM
Z104283-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 149 0.43 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 2 0.55 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 34 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2.02 0.55 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 149 0.43 Binding ≤ 1μM
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 8320 0.32 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2.02 0.55 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 149 0.43 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 34.4 0.47 Functional ≤ 10μM

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) 3.02 6.46 -66.59 3 4 1 63 297.378 3 ↓
Hi High (pH 8-9.5) 3.02 5.97 -81.35 2 4 0 62 296.37 3 ↓
Mid Mid (pH 6-8) 3.02 5.21 -47.62 3 4 1 59 297.378 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 9870 0.26 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 1 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.149 0.51 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 9870 0.26 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.149 0.51 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 1.09 0.46 Functional ≤ 10μM

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) 2.85 5.7 -81.21 2 6 0 87 387.505 6 ↓
Mid Mid (pH 6-8) 2.85 6.16 -69.15 3 6 1 88 388.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-[[(1R,5R,6S)-3-azabicyclo[3.2.1]octan-6-yl]oxy]phenyl]pyridin-3-ol 5-[2-[[(1R,5R,6S)-3-azabicyclo[3…

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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 1580 0.37 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 1580 0.37 Binding ≤ 10μM
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 5000 0.34 Binding ≤ 10μM
Z104283-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 255 0.42 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 1 0.57 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 3 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.186 0.62 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 252 0.42 Binding ≤ 1μM
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 1680 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1580 0.37 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 1580 0.37 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.186 0.62 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 252 0.42 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2.59 0.55 Functional ≤ 10μM

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) 3.02 6.45 -63.73 3 4 1 63 297.378 3 ↓
Hi High (pH 8-9.5) 3.02 5.98 -83.43 2 4 0 62 296.37 3 ↓
Mid Mid (pH 6-8) 3.02 5.21 -48.52 3 4 1 59 297.378 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-6-[2-(4-fluoro-3-pyridyl)phenoxy]-3-azabicyclo[3.2.1]octane (1R,5R,6S)-6-[2-(4-fluoro-3-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1780 0.37 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 1860 0.36 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 1 0.57 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 197 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.856 0.58 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1780 0.37 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.856 0.58 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 1860 0.36 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 197 0.43 Functional ≤ 10μM

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) 3.19 8.12 -47.13 2 3 1 39 299.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 4240 0.27 Binding ≤ 10μM
Z104283-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 745 0.31 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 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.126 0.49 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 745 0.31 Binding ≤ 1μM
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 4240 0.27 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.126 0.49 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 745 0.31 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.16 0.49 Functional ≤ 10μM

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) 3.21 6.45 -81.74 2 6 0 87 401.532 6 ↓
Mid Mid (pH 6-8) 3.21 6.9 -68.98 3 6 1 88 402.54 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-6-[2-(3-pyridyl)phenoxy]-3-azabicyclo[3.2.1]octane (1R,5R,6S)-6-[2-(3-pyridyl)pheno…

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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 3300 0.37 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 2160 0.38 Binding ≤ 10μM
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 1020 0.40 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 1 0.60 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 57 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 1.21 0.59 Binding ≤ 1μM
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 1020 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2160 0.38 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 3300 0.37 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 1.21 0.59 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 100 0.47 Functional ≤ 10μM

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) 3.10 8.07 -46.86 2 3 1 39 281.379 3 ↓
Lo Low (pH 4.5-6) 3.10 8.55 -83.93 3 3 2 40 282.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-6-[2-(4-methoxy-3-pyridyl)phenoxy]-3-azabicyclo[3.2.1]octane (1R,5R,6S)-6-[2-(4-methoxy-3-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104283-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 477 0.38 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 1 0.55 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 100 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.882 0.55 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 477 0.38 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.882 0.55 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 477 0.38 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 100 0.43 Functional ≤ 10μM

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) 3.08 7.45 -47.54 2 4 1 48 311.405 4 ↓
Lo Low (pH 4.5-6) 3.08 7.91 -84.83 3 4 2 49 312.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-6-[2-(5-fluoro-3-pyridyl)phenoxy]-3-azabicyclo[3.2.1]octane (1R,5R,6S)-6-[2-(5-fluoro-3-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 2 0.55 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 316 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2.17 0.55 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 2.17 0.55 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 316 0.41 Functional ≤ 10μM

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) 3.41 8.14 -47.3 2 3 1 39 299.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S,6R)-6-[2-(3-pyridyl)phenoxy]-3-azabicyclo[3.2.1]octane (1S,5S,6R)-6-[2-(3-pyridyl)pheno…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 17 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 16.9 0.52 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 16.9 0.52 Binding ≤ 10μM

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) 3.10 8.07 -46.69 2 3 1 39 281.379 3 ↓
Lo Low (pH 4.5-6) 3.10 8.55 -83.45 3 3 2 40 282.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[2-[[(1R,5R,6S)-3-azabicyclo[3.2.1]octan-6-yl]oxy]phenyl]-4-pyridyl]methanesulfonamide N-[3-[2-[[(1R,5R,6S)-3-azabicycl…

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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 7590 0.28 Binding ≤ 10μM
Z104283-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 250 0.36 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 112 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.382 0.51 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.36 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 7590 0.28 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.382 0.51 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.36 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 112 0.37 Functional ≤ 10μM

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) 2.26 4.95 -50.92 3 6 1 85 374.486 5 ↓
Mid Mid (pH 6-8) 2.26 4.92 -73.04 2 6 0 87 373.478 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-[[(1R,5R,6S)-3-azabicyclo[3.2.1]octan-6-yl]oxy]phenyl]pyridine-3-carboxamide 5-[2-[[(1R,5R,6S)-3-azabicyclo[3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 4 0.49 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 37 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 3.79 0.49 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 3.79 0.49 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 36.8 0.43 Functional ≤ 10μM

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) 1.90 4.83 -52.82 4 5 1 82 324.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 530 0.35 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 10 0.45 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 252 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 530 0.35 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 9.53 0.45 Binding ≤ 1μM
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 530 0.35 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 9.53 0.45 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 252 0.37 Functional ≤ 10μM

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) 2.46 6.99 -53.56 3 5 1 68 338.431 4 ↓

Parameters Provided:

ring.id = 188129
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 188129 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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