UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8990190
8990190
13655639
13655639

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Popular Name: (2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-4-methyl-7,9-dih (2Z)-8-(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) 4.91 8.49 -13.05 0 8 0 80 519.937 3 ↓
Lo Low (pH 4.5-6) 4.91 11.35 -56.39 1 8 1 81 520.945 3 ↓

Analogs

8990190
8990190
13655639
13655639

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-7,9-dihydrofuro[ (2Z)-8-(1,3-benzodioxol-5-ylmeth…

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) 4.53 7.85 -13.86 0 8 0 80 505.91 3 ↓

Parameters Provided:

ring.id = 561823
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 = 561823 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561823&filter.purchasability=annotated

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