UCSF
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Analogs

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

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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) 0.74 4.31 -46.29 3 4 1 54 205.285 2 ↓
Mid Mid (pH 6-8) 0.74 4.47 -84.68 4 4 2 56 206.293 2 ↓
Mid Mid (pH 6-8) 0.74 4.48 -87.3 4 4 2 56 206.293 2 ↓

Analogs

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

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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) 0.99 3.23 -37.69 2 4 1 46 219.312 2 ↓
Mid Mid (pH 6-8) 0.99 4.16 -86.98 3 4 2 47 220.32 2 ↓
Mid Mid (pH 6-8) 0.99 3.41 -84.36 3 4 2 47 220.32 2 ↓

Analogs

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Popular Name: (1R,5S)-N-ethyl-N-pyridazin-3-yl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-ethyl-N-pyridazin-3-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) 1.36 4.18 -38.3 2 4 1 46 233.339 3 ↓
Mid Mid (pH 6-8) 1.36 5.06 -86.66 3 4 2 47 234.347 3 ↓
Mid Mid (pH 6-8) 1.36 4.35 -85.17 3 4 2 47 234.347 3 ↓

Analogs

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

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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) 1.87 4.92 -38.33 2 4 1 46 247.366 4 ↓
Mid Mid (pH 6-8) 1.87 5.1 -85.86 3 4 2 47 248.374 4 ↓
Mid Mid (pH 6-8) 1.87 5.82 -87.47 3 4 2 47 248.374 4 ↓

Parameters Provided:

ring.id = 25950
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 = 25950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=25950&filter.purchasability=annotated

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