UCSF
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Analogs

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Popular Name: 4-hydroxy-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-hydroxy-2-[(1R,4S,5S)-7-oxabic…

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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) 0.15 -0.8 -52.39 1 5 -1 78 207.209 1 ↓
Mid Mid (pH 6-8) 0.15 -0.4 -28.98 2 5 0 79 208.217 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-hydroxy-2-[(1R,4S,5R)-7-oxabic…

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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) 0.15 -0.61 -45.76 1 5 -1 78 207.209 1 ↓
Mid Mid (pH 6-8) 0.15 -0.35 -27.63 2 5 0 79 208.217 1 ↓

Analogs

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Popular Name: 4-hydroxy-5-methyl-2-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-hydroxy-5-methyl-2-[(1R,4S,5S)…

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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) 0.53 -0.07 -50.06 1 5 -1 78 221.236 1 ↓
Mid Mid (pH 6-8) 0.53 0.36 -27.61 2 5 0 79 222.244 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-5-methyl-2-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-1H-pyrimidin-6-one 4-hydroxy-5-methyl-2-[(1R,4S,5R)…

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) 0.53 0.11 -43.41 1 5 -1 78 221.236 1 ↓
Mid Mid (pH 6-8) 0.53 0.41 -26.25 2 5 0 79 222.244 1 ↓

Parameters Provided:

ring.id = 509096
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 = 509096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=509096&filter.purchasability=annotated

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