UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazolidine-2,4,5-trione 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) -0.50 -0.75 -46.76 1 6 0 79 223.232 1 ↓
Mid Mid (pH 6-8) -0.96 1.91 -36.95 2 6 1 76 224.24 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazolidine-2,4,5-trione 1-[(1R,8S)-2,3,5,6,7,8-hexahydro…

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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) -0.50 -1.05 -43.83 1 6 0 79 223.232 1 ↓
Mid Mid (pH 6-8) -0.96 1.77 -35.99 2 6 1 76 224.24 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazolidine-2,4,5-trione 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) -0.50 -1.01 -43.95 1 6 0 79 223.232 1 ↓
Mid Mid (pH 6-8) -0.96 1.79 -36.15 2 6 1 76 224.24 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazolidine-2,4,5-trione 1-[(1S,8S)-2,3,5,6,7,8-hexahydro…

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) -0.50 -0.95 -49.77 1 6 0 79 223.232 1 ↓
Mid Mid (pH 6-8) -0.96 1.68 -38.96 2 6 1 76 224.24 1 ↓

Parameters Provided:

ring.id = 589731
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 = 589731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589731&filter.purchasability=annotated

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