UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-cyclopropyl-7-[(3E,5S)-3-ethoxyimino-5-(methylamino)-1-piperidyl]-6,8-difluoro-4-oxo-quinoline-3-c 1-cyclopropyl-7-[(3E,5S)-3-ethox…

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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) 0.27 10.66 -95.83 2 8 0 104 434.443 6 ↓
Mid Mid (pH 6-8) 0.27 9.37 -59.34 1 8 -1 99 433.435 6 ↓
Lo Low (pH 4.5-6) 0.27 8.64 -55.31 3 8 1 101 435.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-7-[(3E,5R)-3-ethoxyimino-5-(methylamino)-1-piperidyl]-6,8-difluoro-4-oxo-quinoline-3-c 1-cyclopropyl-7-[(3E,5R)-3-ethox…

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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) 0.27 10.66 -96.38 2 8 0 104 434.443 6 ↓
Mid Mid (pH 6-8) 0.27 9.41 -62.79 1 8 -1 99 433.435 6 ↓
Lo Low (pH 4.5-6) 0.27 8.64 -55.72 3 8 1 101 435.451 6 ↓

Parameters Provided:

ring.id = 466279
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 = 466279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=466279&filter.purchasability=annotated

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