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Analogs

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Popular Name: (3S)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]quinuclidin-3-amine (3S)-N-[(1R,5R,6R)-6-bicyclo[3.2…

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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 7.38 -34.61 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.26 7.92 -105.84 3 2 2 21 220.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]quinuclidin-3-amine (3R)-N-[(1R,5R,6R)-6-bicyclo[3.2…

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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 7.43 -32.4 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.26 7.81 -105.27 3 2 2 21 220.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]quinuclidin-3-amine (3S)-N-[(1R,5R,6S)-6-bicyclo[3.2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.59 -35.59 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.26 7.5 -108.74 3 2 2 21 220.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]quinuclidin-3-amine (3R)-N-[(1R,5R,6S)-6-bicyclo[3.2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.65 -32.2 2 2 1 16 219.352 2 ↓
Mid Mid (pH 6-8) 2.26 7.65 -107.88 3 2 2 21 220.36 2 ↓

Parameters Provided:

ring.id = 547897
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 = 547897 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=547897&filter.purchasability=annotated

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