UCSF
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Analogs

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Popular Name: (5R)-5-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane (5R)-5-[2-methoxy-4-(pyrrolidin-…

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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) 2.41 9.48 -82.87 2 4 2 27 318.461 5 ↓
Hi High (pH 8-9.5) 2.41 6.79 -40.51 1 4 1 26 317.453 5 ↓

Analogs

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Popular Name: (5S)-5-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane (5S)-5-[2-methoxy-4-(pyrrolidin-…

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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) 2.41 9.48 -83.22 2 4 2 27 318.461 5 ↓
Hi High (pH 8-9.5) 2.41 6.79 -40.41 1 4 1 26 317.453 5 ↓

Analogs

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Popular Name: (5R)-5-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane (5R)-5-[2,6-dimethyl-4-(pyrrolid…

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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) 3.58 10.94 -79.06 2 3 2 18 316.489 4 ↓
Hi High (pH 8-9.5) 3.58 8.24 -36.76 1 3 1 17 315.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane (5S)-5-[2,6-dimethyl-4-(pyrrolid…

Find On: PubMed — Wikipedia — Google

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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) 3.58 10.92 -78.96 2 3 2 18 316.489 4 ↓
Hi High (pH 8-9.5) 3.58 8.22 -36.83 1 3 1 17 315.481 4 ↓

Parameters Provided:

ring.id = 539162
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 = 539162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=539162&filter.purchasability=annotated

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