UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[(3R,5E)-3-amino-5-methoxyimino-1-piperidyl]-1-ethyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[(3R,5E)-3-amino-5-methoxyimin…

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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) -1.00 7.36 -101.47 3 8 0 115 394.378 4 ↓
Mid Mid (pH 6-8) -1.00 7.05 -60.23 2 8 -1 113 393.37 4 ↓
Lo Low (pH 4.5-6) -1.00 5.34 -61.97 4 8 1 112 395.386 4 ↓

Analogs

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Popular Name: 7-[(3S,5E)-3-amino-5-methoxyimino-1-piperidyl]-1-ethyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[(3S,5E)-3-amino-5-methoxyimin…

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Activity (Go SEA)

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) -1.00 7.37 -101.87 3 8 0 115 394.378 4 ↓
Mid Mid (pH 6-8) -1.00 7.06 -61.77 2 8 -1 113 393.37 4 ↓
Lo Low (pH 4.5-6) -1.00 5.36 -62.29 4 8 1 112 395.386 4 ↓

Parameters Provided:

ring.id = 469191
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 = 469191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469191&filter.purchasability=annotated

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