UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41584722
41584722
41584743
41584743

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Popular Name: [(2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-3-oxo-benzofuran-7-yl]methylBLAHone [(2Z)-2-(1,3-benzodioxol-5-ylmet…

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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) 3.72 11.21 -61.87 2 8 1 95 499.543 3 ↓
Hi High (pH 8-9.5) 3.72 9.65 -44.82 0 8 -1 97 497.527 3 ↓
Mid Mid (pH 6-8) 3.72 9.06 -21.86 1 8 0 94 498.535 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-3-oxo-benzofuran-7-yl]methylBLAHone [(2Z)-2-(1,3-benzodioxol-5-ylmet…

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) 3.34 8.18 -15.36 1 8 0 94 484.508 3 ↓
Hi High (pH 8-9.5) 3.34 8.94 -56.56 0 8 -1 97 483.5 3 ↓

Parameters Provided:

ring.id = 549898
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 = 549898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549898&filter.purchasability=annotated

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