UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41514904
41514904
20573502
20573502

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Popular Name: (2Z)-7-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-4-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2Z)-7-[(4-benzylpiperazin-1-yl)…

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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) 3.31 9.8 -46.64 2 6 1 71 442.539 5 ↓
Hi High (pH 8-9.5) 3.31 8.07 -41.66 0 6 -1 73 440.523 5 ↓
Mid Mid (pH 6-8) 3.31 9.76 -46.62 2 6 1 71 442.539 5 ↓

Analogs

22862040
22862040
22922242
22922242

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Popular Name: (2Z)-7-[(4-benzylpiperazin-1-yl)methyl]-6-hydroxy-2-(4-pyridylmethylene)benzofuran-3-one (2Z)-7-[(4-benzylpiperazin-1-yl)…

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) 2.93 8.81 -44.04 2 6 1 71 428.512 5 ↓
Hi High (pH 8-9.5) 2.93 7.31 -41.34 0 6 -1 73 426.496 5 ↓
Mid Mid (pH 6-8) 2.93 9.56 -28.35 1 6 0 74 427.504 5 ↓

Parameters Provided:

ring.id = 549950
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 = 549950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549950&filter.purchasability=annotated

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