UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14455717
14455717

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR,7S,7aS)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aR,6aR,7S,7aS)-7-hydroxy-2,2,4…

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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) 2.75 5.96 -5.29 1 2 0 37 234.339 0 ↓

Analogs

14455717
14455717

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR,7S,7aS)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aS,6aR,7S,7aS)-7-hydroxy-2,2,4…

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) 2.75 5.6 -6.88 1 2 0 37 234.339 0 ↓

Analogs

14455717
14455717

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR,7S,7aR)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aR,6aR,7S,7aR)-7-hydroxy-2,2,4…

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) 2.75 5.8 -6.75 1 2 0 37 234.339 0 ↓

Analogs

14455717
14455717

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR,7S,7aR)-7-hydroxy-2,2,4,6a-tetramethyl-1,3,3a,6,7,7a-hexahydrocyclopenta[f]pentalen-5-one (3aS,6aR,7S,7aR)-7-hydroxy-2,2,4…

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) 2.75 5.25 -7.43 1 2 0 37 234.339 0 ↓

Parameters Provided:

ring.id = 138220
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 = 138220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138220&filter.purchasability=annotated

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