UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-5-ethyl-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic (1R)-5-ethyl-6-fluoro-1-methyl-4…

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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) 2.52 9.36 -105.25 2 6 0 82 377.441 3 ↓
Hi High (pH 8-9.5) 2.52 8.06 -62.86 1 6 -1 77 376.433 3 ↓
Lo Low (pH 4.5-6) 2.52 7.73 -63.56 3 6 1 79 378.449 3 ↓

Analogs

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Popular Name: (1S)-5-ethyl-6-fluoro-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic (1S)-5-ethyl-6-fluoro-1-methyl-4…

Find On: PubMed — Wikipedia — Google

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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) 2.52 9.32 -105.3 2 6 0 82 377.441 3 ↓
Hi High (pH 8-9.5) 2.52 8.02 -62.57 1 6 -1 77 376.433 3 ↓
Lo Low (pH 4.5-6) 2.52 7.73 -63.58 3 6 1 79 378.449 3 ↓

Parameters Provided:

ring.id = 74435
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 = 74435 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74435&filter.purchasability=annotated

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