UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37826627
37826627
36136343
36136343
3994216
3994216

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Popular Name: (2S)-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrrolidine-2-carboxamide (2S)-N-methyl-N-(2-oxo-2-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) -0.41 3.91 -42.84 2 5 1 57 240.327 3 ↓

Analogs

37826627
37826627
36136343
36136343
3994216
3994216

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrrolidine-2-carboxamide (2R)-N-methyl-N-(2-oxo-2-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) -0.41 3.87 -39.4 2 5 1 57 240.327 3 ↓

Analogs

36136359
36136359
36136357
36136357
36136355
36136355
36136354
36136354

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-methyl-N-(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) -1.32 0.5 -47.2 3 6 1 77 256.326 3 ↓

Analogs

36136359
36136359
36136357
36136357
36136355
36136355
36136354
36136354

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-methyl-N-(2-…

Find On: PubMed — Wikipedia — Google

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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) -1.32 0.59 -40.86 3 6 1 77 256.326 3 ↓

Analogs

36136359
36136359
36136357
36136357
36136355
36136355
36136354
36136354

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrrolidine-2-carboxamide (2S,4R)-4-hydroxy-N-methyl-N-(2-…

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) -1.32 0.56 -42.19 3 6 1 77 256.326 3 ↓

Analogs

36136359
36136359
36136357
36136357
36136355
36136355
36136354
36136354

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrrolidine-2-carboxamide (2R,4R)-4-hydroxy-N-methyl-N-(2-…

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) -1.32 0.61 -42.31 3 6 1 77 256.326 3 ↓

Parameters Provided:

ring.id = 529192
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 = 529192 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=529192&filter.purchasability=annotated

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