UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15827930
15827930
15827932
15827932

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Popular Name: 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenyl-butane-1,4-dione 1-[(2S)-2-(2,5-dimethoxyphenyl)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) 3.38 10 -12.64 0 5 0 56 367.445 7 ↓

Analogs

15827930
15827930
15827932
15827932

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-phenyl-butane-1,4-dione 1-[(2R)-2-(2,5-dimethoxyphenyl)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) 3.38 10.07 -12.57 0 5 0 56 367.445 7 ↓

Analogs

37833948
37833948
37833949
37833949
37833957
37833957

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Popular Name: 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-phenyl-butane-1,4-dione 1-[(2R)-2-(3-bromophenyl)pyrroli…

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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) 4.12 11.99 -9.5 0 3 0 37 386.289 5 ↓

Analogs

37833957
37833957

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-phenyl-butane-1,4-dione 1-[(2S)-2-(3-bromophenyl)pyrroli…

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) 4.12 12 -9.53 0 3 0 37 386.289 5 ↓

Parameters Provided:

ring.id = 38576
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 = 38576 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=38576&filter.purchasability=annotated

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