UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,3aS,4aR,5S,8R,9aS)-8-[(E,4R)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a, (2R,3S,3aS,4aR,5S,8R,9aS)-8-[(E,…

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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) 4.86 9.57 -47.42 2 7 -1 116 449.564 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,3aS,4aR,5S,8R,9aS)-8-[(E,4S)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a, (2R,3S,3aS,4aR,5S,8R,9aS)-8-[(E,…

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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) 4.86 9.56 -47.44 2 7 -1 116 449.564 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,3aS,4aR,5S,8R,9aR)-8-[(E,4R)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a, (2R,3S,3aS,4aR,5S,8R,9aR)-8-[(E,…

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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) 4.86 9.55 -47.22 2 7 -1 116 449.564 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,3aS,4aR,5S,8R,9aR)-8-[(E,4S)-2,4-dimethyloct-2-enoyl]oxy-2,9a-dihydroxy-3,4a-dimethyl-2,3,3a, (2R,3S,3aS,4aR,5S,8R,9aR)-8-[(E,…

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) 4.86 9.55 -47.4 2 7 -1 116 449.564 8 ↓

Parameters Provided:

ring.id = 511050
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 = 511050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=511050&filter.purchasability=annotated

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