UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13118895
13118895

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Popular Name: 4-hydroxy-6,7-dimethoxy-2-oxo-N-(2-piperazin-1-ylethyl)-1H-quinoline-3-carboxamide 4-hydroxy-6,7-dimethoxy-2-oxo-N-…

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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) -1.15 0.47 -70.61 4 9 0 123 376.413 6 ↓
Hi High (pH 8-9.5) -1.15 -0.89 -49.64 3 9 -1 119 375.405 6 ↓
Hi High (pH 8-9.5) -1.04 -1.92 -35.91 4 9 1 114 377.421 6 ↓

Analogs

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Popular Name: N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide N-[2-(4-methylsulfonylpiperazin-…

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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) -0.88 1.14 -21.83 2 8 0 103 378.454 5 ↓
Hi High (pH 8-9.5) 0.42 0.98 -59.59 1 8 -1 106 377.446 5 ↓
Lo Low (pH 4.5-6) -0.88 3.33 -50.96 3 8 1 104 379.462 5 ↓

Parameters Provided:

ring.id = 59380
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 = 59380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=59380&filter.purchasability=annotated

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