UCSF
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Analogs

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Popular Name: (3S)-1-cyclopropyl-6-fluoro-7-[(8Z)-8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-2,3-dihydro- (3S)-1-cyclopropyl-6-fluoro-7-[(…

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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) 1.50 4.45 -118.86 2 9 -1 117 402.406 4 ↓
Hi High (pH 8-9.5) 1.50 4.72 -143.67 1 9 -2 116 401.398 4 ↓
Mid Mid (pH 6-8) 1.50 6.18 -167.64 3 9 0 122 403.414 4 ↓

Analogs

582047
582047

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Popular Name: oxacin oxacin

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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) -0.21 8.92 -104.07 2 9 0 116 401.398 4 ↓
Lo Low (pH 4.5-6) -3.80 7.55 -82.45 3 9 1 119 402.406 3 ↓

Parameters Provided:

ring.id = 469379
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 = 469379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469379&filter.purchasability=annotated

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