UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-methoxy-N-(2-methyl-4-quinolyl)-2-oxo-chromene-4-carboxamide 7-methoxy-N-(2-methyl-4-quinolyl…

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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) 3.54 8.24 -12.98 1 6 0 81 360.369 3 ↓
Mid Mid (pH 6-8) 3.54 8.62 -35.86 2 6 1 83 361.377 3 ↓
Lo Low (pH 4.5-6) 3.72 8.84 -35.1 2 6 1 86 361.377 2 ↓

Analogs

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Popular Name: 7-isopropoxy-N-(2-methyl-4-quinolyl)-2-oxo-chromene-4-carboxamide 7-isopropoxy-N-(2-methyl-4-quino…

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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) 4.28 9.98 -12.42 1 6 0 81 388.423 4 ↓
Mid Mid (pH 6-8) 4.46 10.43 -33.41 2 6 1 86 389.431 3 ↓
Mid Mid (pH 6-8) 4.28 10.36 -36.01 2 6 1 83 389.431 4 ↓

Analogs

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Popular Name: 7-ethoxy-N-(2-methyl-4-quinolyl)-2-oxo-chromene-4-carboxamide 7-ethoxy-N-(2-methyl-4-quinolyl)…

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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) 3.92 9.35 -12.66 1 6 0 81 374.396 4 ↓
Mid Mid (pH 6-8) 3.92 9.73 -35.99 2 6 1 83 375.404 4 ↓
Lo Low (pH 4.5-6) 4.09 9.79 -34.6 2 6 1 86 375.404 3 ↓

Parameters Provided:

ring.id = 547463
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 = 547463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=547463&filter.purchasability=annotated

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