UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14239634
14239634
14239637
14239637
14239640
14239640

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Popular Name: [(1R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(3R)-1,1-dioxothiolan-…

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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) 0.24 5.43 -21.05 0 8 0 107 358.416 6 ↓

Analogs

14239637
14239637
14239640
14239640
14239631
14239631

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Popular Name: [(1R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[[(3S)-1,1-dioxothiolan-…

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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) 0.24 5.31 -22.7 0 8 0 107 358.416 6 ↓

Analogs

14239640
14239640
14239631
14239631
14239634
14239634

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(3R)-1,1-dioxothiolan-…

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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) 0.24 5.3 -20.83 0 8 0 107 358.416 6 ↓

Analogs

14239631
14239631
14239634
14239634
14239637
14239637

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[[(3S)-1,1-dioxothiolan-…

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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) 0.24 5.31 -23.01 0 8 0 107 358.416 6 ↓

Analogs

5197736
5197736

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Popular Name: [(1,1-dioxothiolan-3-yl)-isobutyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-isobuty…

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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) 0.62 6.05 -22.62 0 8 0 107 372.443 7 ↓

Analogs

5197729
5197729

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Popular Name: [(1,1-dioxothiolan-3-yl)-isobutyl-carbamoyl]methyl [(1,1-dioxothiolan-3-yl)-isobuty…

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) 0.62 -0.48 -19.8 0 8 0 106 372.443 7 ↓

Parameters Provided:

ring.id = 235915
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 = 235915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=235915&filter.purchasability=annotated

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