UCSF
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Analogs

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Popular Name: (1R,5S)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-[(1-ethylimidazol-2-yl…

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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) 0.83 5.11 -78.97 3 4 2 39 250.39 4 ↓
Hi High (pH 8-9.5) 0.83 4.63 -40.81 2 4 1 38 249.382 4 ↓

Analogs

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Popular Name: (1R,5S)-N-ethyl-N-[(1-ethylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-ethyl-N-[(1-ethylimida…

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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) 1.21 7 -79.54 3 4 2 39 264.417 5 ↓
Hi High (pH 8-9.5) 1.21 5.56 -44.07 2 4 1 38 263.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-[(1-ethylimidazol-2-yl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-[(1-ethylimidazol-2-yl…

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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) 1.71 9.13 -81.39 3 4 2 39 278.444 6 ↓
Hi High (pH 8-9.5) 1.71 8.31 -39.79 2 4 1 38 277.436 6 ↓

Parameters Provided:

ring.id = 151578
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 = 151578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=151578&filter.purchasability=annotated

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