UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32138309
32138309
32138310
32138310

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4aS,5S,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxyli (1R,4aS,5S,8R,8aR)-8-benzoyloxy-…

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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) 5.88 13.73 -58.37 0 5 -1 84 423.529 8 ↓
Lo Low (pH 4.5-6) 5.88 11.89 -12.27 1 5 0 81 424.537 8 ↓

Analogs

32138309
32138309
32138310
32138310

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4aS,5S,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxyli (1S,4aS,5S,8R,8aR)-8-benzoyloxy-…

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) 5.88 14.26 -68.85 0 5 -1 84 423.529 8 ↓
Lo Low (pH 4.5-6) 5.88 12.33 -15.14 1 5 0 81 424.537 8 ↓

Analogs

32138309
32138309
32138310
32138310

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4aR,5S,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxyli (1S,4aR,5S,8R,8aR)-8-benzoyloxy-…

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) 5.88 13.84 -47.4 0 5 -1 84 423.529 8 ↓
Lo Low (pH 4.5-6) 5.88 12.51 -13.37 1 5 0 81 424.537 8 ↓

Parameters Provided:

ring.id = 590165
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 = 590165 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590165&filter.purchasability=annotated

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