UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[[(3-chlorophenyl)amino]methyl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[[(3-chlorophenyl)amino]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) 1.90 10.72 -60.8 1 5 -1 74 403.792 5 ↓
Mid Mid (pH 6-8) 1.90 9.83 -28.58 2 5 0 77 404.8 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(4-chlorophenyl)amino]methyl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[[(4-chlorophenyl)amino]methyl…

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) 1.93 10.73 -61.03 1 5 -1 74 403.792 5 ↓
Mid Mid (pH 6-8) 1.93 9.84 -29.03 2 5 0 77 404.8 5 ↓

Parameters Provided:

ring.id = 11557
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 = 11557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11557&filter.purchasability=annotated

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