UCSF
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Analogs

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Popular Name: (1R,5S)-9-[(1S)-2-cyclopropyl-1-methyl-ethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1S)-2-cyclopropyl-1-…

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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) 2.27 7.66 -37.14 1 2 1 22 222.352 3 ↓
Hi High (pH 8-9.5) 2.27 5.84 -4.13 0 2 0 20 221.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-9-[(1R)-2-cyclopropyl-1-methyl-ethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1R)-2-cyclopropyl-1-…

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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) 2.27 8.12 -39.75 1 2 1 22 222.352 3 ↓
Hi High (pH 8-9.5) 2.27 6.14 -3.92 0 2 0 20 221.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-9-[(1S)-1-(cyclopropylmethyl)propyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1S)-1-(cyclopropylme…

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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) 2.80 8.15 -37.18 1 2 1 22 236.379 4 ↓
Hi High (pH 8-9.5) 2.80 6.33 -3.87 0 2 0 20 235.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-9-[(1R)-1-(cyclopropylmethyl)propyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1R)-1-(cyclopropylme…

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) 2.80 8.23 -37.99 1 2 1 22 236.379 4 ↓
Hi High (pH 8-9.5) 2.80 6.6 -4.1 0 2 0 20 235.371 4 ↓

Parameters Provided:

ring.id = 389373
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 = 389373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=389373&filter.purchasability=annotated

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