UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3R…

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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) 2.66 7.04 -55.73 2 6 -1 99 413.49 7 ↓
Lo Low (pH 4.5-6) 2.66 5.92 -17.98 3 6 0 96 414.498 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R…

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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) 2.66 7.01 -55.17 2 6 -1 99 413.49 7 ↓
Lo Low (pH 4.5-6) 2.66 5.89 -17.63 3 6 0 96 414.498 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aS)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aR,4R,5R,6aS)-4-[(E,3R…

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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) 2.66 6.95 -54.24 2 6 -1 99 413.49 7 ↓
Lo Low (pH 4.5-6) 2.66 5.83 -17.22 3 6 0 96 414.498 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aR)-4-[(E,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-prop-1-enyl]-5-hydr (5E)-5-[(3aR,4R,5R,6aR)-4-[(E,3R…

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) 2.66 6.83 -54.63 2 6 -1 99 413.49 7 ↓
Lo Low (pH 4.5-6) 2.66 5.71 -17.04 3 6 0 96 414.498 7 ↓

Parameters Provided:

ring.id = 148771
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 = 148771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148771&filter.purchasability=annotated

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