UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(6-chloro-7-hydroxy-4-methyl-2-oxo-chromen-3-yl)-N-methyl-N-[2-(2-pyridyl)ethyl]acetamide 2-(6-chloro-7-hydroxy-4-methyl-2…

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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) 2.85 0.25 -18.97 1 6 0 83 386.835 5 ↓
Lo Low (pH 4.5-6) 2.85 0.39 -47.13 2 6 1 84 387.843 5 ↓

Analogs

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Popular Name: 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxo-chromen-3-yl]-N-methyl-N-[2-(2-pyridyl)ethyl]ace 2-[6-chloro-4-methyl-7-(2-methyl…

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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) 4.31 3.13 -18.32 0 6 0 72 440.927 8 ↓
Lo Low (pH 4.5-6) 4.31 3.26 -46.18 1 6 1 73 441.935 8 ↓

Parameters Provided:

ring.id = 7123
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 = 7123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7123&filter.purchasability=annotated

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