UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4041773
4041773
4041775
4041775

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aS,4aR,8aS,9aR)-2-keto-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofura [(3R,3aS,4aR,8aS,9aR)-2-keto-8a-…

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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) 3.66 0.34 -48.19 3 5 1 67 423.577 6 ↓

Analogs

4041773
4041773
4041775
4041775

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,3aS,4aS,8aS,9aR)-2-keto-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofura [(3R,3aS,4aS,8aS,9aR)-2-keto-8a-…

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) 3.66 0.33 -47.82 3 5 1 67 423.577 6 ↓

Parameters Provided:

ring.id = 229255
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 = 229255 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=229255&filter.purchasability=annotated

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