UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (Z)-7-[(1R,4S,5R,6S)-6-[(E,3S)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-7-oxabicyclo[2.2.1]heptan-5-yl]he (Z)-7-[(1R,4S,5R,6S)-6-[(E,3S)-3…

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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) 4.27 10.52 -49.69 1 4 -1 70 361.502 9 ↓
Lo Low (pH 4.5-6) 4.27 8.54 -6.62 2 4 0 67 362.51 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-7-oxabicyclo[2.2.1]heptan-5-yl]he (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3…

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) 4.27 10.59 -46.45 1 4 -1 70 361.502 9 ↓
Lo Low (pH 4.5-6) 4.27 8.61 -8.1 2 4 0 67 362.51 9 ↓

Parameters Provided:

ring.id = 513908
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 = 513908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513908&filter.purchasability=annotated

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