UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25463042
25463042
25463045
25463045
25463052
25463052

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Popular Name: (3R,6S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carb (3R,6S)-N-(2,2-difluoro-1,3-benz…

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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) 3.07 6.3 -16.65 2 6 0 77 424.4 4 ↓

Analogs

25463045
25463045
25463052
25463052
25463036
25463036

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carb (3R,6R)-N-(2,2-difluoro-1,3-benz…

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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) 3.07 6.34 -24.51 2 6 0 77 424.4 4 ↓

Analogs

25463052
25463052
25463042
25463042
25463036
25463036

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carb (3S,6S)-N-(2,2-difluoro-1,3-benz…

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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) 3.07 6.33 -24.45 2 6 0 77 424.4 4 ↓

Analogs

25463045
25463045
25463042
25463042

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carb (3S,6R)-N-(2,2-difluoro-1,3-benz…

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) 3.07 6.29 -20.73 2 6 0 77 424.4 4 ↓

Parameters Provided:

ring.id = 147605
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 = 147605 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147605&filter.purchasability=annotated

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