UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2E,9bR)-6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione (2E,9bR)-6-acetyl-2-(1-aminoethy…

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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) 2.11 2 -36.31 3 7 -1 131 342.327 2 ↓
Hi High (pH 8-9.5) 2.11 2.79 -103.97 2 7 -2 134 341.319 2 ↓
Hi High (pH 8-9.5) 2.11 2.67 -86.64 2 7 -2 134 341.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,9bS)-6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione (2E,9bS)-6-acetyl-2-(1-aminoethy…

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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) 2.11 1.76 -41.92 3 7 -1 131 342.327 2 ↓
Hi High (pH 8-9.5) 2.11 2.3 -102.74 2 7 -2 134 341.319 2 ↓
Hi High (pH 8-9.5) 2.11 2.08 -89.25 2 7 -2 134 341.319 2 ↓

Parameters Provided:

ring.id = 603299
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 = 603299 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603299&filter.purchasability=annotated

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