UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide 2-[4-oxo-6-(pyrrolidin-1-ylmethy…

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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) 1.93 9.77 -70.86 2 6 1 73 397.373 7 ↓

Analogs

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Popular Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxy-acetamide N-[4-chloro-3-(trifluoromethyl)p…

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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) 2.56 10.17 -67.23 2 6 1 73 431.818 7 ↓

Analogs

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Popular Name: (2R)-1-[[5-[2-(3,5-dichloroanilino)-2-oxo-ethoxy]-4-oxo-pyran-2-yl]methyl]pyrrolidine-2-carboxamide (2R)-1-[[5-[2-(3,5-dichloroanili…

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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) 1.62 6.58 -72.1 4 8 1 116 441.291 7 ↓
Hi High (pH 8-9.5) 1.38 5.1 -62.33 3 8 0 120 440.283 7 ↓

Analogs

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Popular Name: (2S)-1-[[5-[2-(3,5-dichloroanilino)-2-oxo-ethoxy]-4-oxo-pyran-2-yl]methyl]pyrrolidine-2-carboxamide (2S)-1-[[5-[2-(3,5-dichloroanili…

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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) 1.62 6.52 -67.21 4 8 1 116 441.291 7 ↓
Hi High (pH 8-9.5) 1.38 5.03 -53.42 3 8 0 120 440.283 7 ↓

Parameters Provided:

ring.id = 583134
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 = 583134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=583134&filter.purchasability=annotated

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