UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-3,3,3-trifluoro-2-hydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-isobenzofuran- (2R)-3,3,3-trifluoro-2-hydroxy-2…

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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) 3.38 8.09 -14.06 2 6 0 85 435.398 7 ↓

Analogs

28526448
28526448

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Popular Name: (2S)-3,3,3-trifluoro-2-hydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-isobenzofuran- (2S)-3,3,3-trifluoro-2-hydroxy-2…

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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) 3.38 7.69 -13.26 2 6 0 85 435.398 7 ↓

Analogs

28526448
28526448

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3,3,3-trifluoro-2-[[1-(5-fluoro-2-methoxy-phenyl)cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-isob (2R)-3,3,3-trifluoro-2-[[1-(5-fl…

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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) 3.52 7.65 -14.97 2 6 0 85 453.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3,3,3-trifluoro-2-[[1-(5-fluoro-2-methoxy-phenyl)cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-isob (2S)-3,3,3-trifluoro-2-[[1-(5-fl…

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) 3.52 7.76 -14.61 2 6 0 85 453.388 7 ↓

Parameters Provided:

ring.id = 14249
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 = 14249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14249&filter.purchasability=annotated

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