UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7Z)-7-(1,3-benzodioxol-5-ylmethylene)-3-(2-methoxyethyl)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzox (7Z)-7-(1,3-benzodioxol-5-ylmeth…

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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) 3.10 5.2 -13.05 0 7 0 70 395.411 4 ↓
Lo Low (pH 4.5-6) 3.10 8.05 -49.15 1 7 1 72 396.419 4 ↓

Analogs

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Popular Name: (7Z)-7-(1,3-benzodioxol-5-ylmethylene)-3-(3-methoxypropyl)-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzo (7Z)-7-(1,3-benzodioxol-5-ylmeth…

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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) 3.37 5.86 -12.75 0 7 0 70 409.438 5 ↓
Lo Low (pH 4.5-6) 3.37 8.73 -52.8 1 7 1 72 410.446 5 ↓

Analogs

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Popular Name: (7Z)-7-(1,3-benzodioxol-5-ylmethylene)-3-isobutyl-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-o (7Z)-7-(1,3-benzodioxol-5-ylmeth…

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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) 4.24 7.81 -10.71 0 6 0 61 393.439 3 ↓
Mid Mid (pH 6-8) 4.24 10.32 -48.9 1 6 1 62 394.447 3 ↓

Parameters Provided:

ring.id = 551003
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 = 551003 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=551003&filter.purchasability=annotated

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