UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-(1,1-dioxothian-4-yl)-5-oxo-pyrrolidine-3-carboxylic (3R)-1-(1,1-dioxothian-4-yl)-5-o…

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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) -0.80 2.26 -50.53 0 6 -1 95 260.291 2 ↓
Lo Low (pH 4.5-6) -0.80 0.26 -21.38 1 6 0 92 261.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,1-dioxothian-4-yl)-5-oxo-pyrrolidine-3-carboxylic (3S)-1-(1,1-dioxothian-4-yl)-5-o…

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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) -0.80 2.21 -54.77 0 6 -1 95 260.291 2 ↓
Lo Low (pH 4.5-6) -0.80 0.28 -23.32 1 6 0 92 261.299 2 ↓

Analogs

37782727
37782727
37782728
37782728

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Popular Name: (4R)-4-amino-1-(1,1-dioxothian-4-yl)pyrrolidin-2-one (4R)-4-amino-1-(1,1-dioxothian-4…

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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) -1.55 -1.01 -73.81 3 5 1 82 233.313 1 ↓
Hi High (pH 8-9.5) -1.55 -1.3 -18.75 2 5 0 80 232.305 1 ↓

Analogs

37782727
37782727
37782728
37782728

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Popular Name: (4S)-4-amino-1-(1,1-dioxothian-4-yl)pyrrolidin-2-one (4S)-4-amino-1-(1,1-dioxothian-4…

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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) -1.55 -1 -71.94 3 5 1 82 233.313 1 ↓
Hi High (pH 8-9.5) -1.55 -1.29 -20.34 2 5 0 80 232.305 1 ↓

Analogs

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Popular Name: (4R)-1-(1,1-dioxothian-4-yl)-4-hydroxy-pyrrolidin-2-one (4R)-1-(1,1-dioxothian-4-yl)-4-h…

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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) -1.06 -1.67 -19.79 1 5 0 75 233.289 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,1-dioxothian-4-yl)-4-hydroxy-pyrrolidin-2-one (4S)-1-(1,1-dioxothian-4-yl)-4-h…

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) -1.06 -1.67 -21.31 1 5 0 75 233.289 1 ↓

Parameters Provided:

ring.id = 88749
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 = 88749 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88749&filter.purchasability=annotated

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