UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21657816
21657816

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Popular Name: 1-(8-fluoro-4-hydroxy-quinoline-3-carbonyl)piperidine-4-carboxamide 1-(8-fluoro-4-hydroxy-quinoline-…

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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) -0.78 3.18 -21.77 3 6 0 96 317.32 2 ↓
Mid Mid (pH 6-8) 0.52 1.75 -57.33 2 6 -1 99 316.312 2 ↓

Analogs

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Popular Name: 8-fluoro-3-[(3S,4R)-4-hydroxy-3-isobutyl-4-methyl-piperidine-1-carbonyl]-1H-quinolin-4-one 8-fluoro-3-[(3S,4R)-4-hydroxy-3-…

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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) 1.67 6.3 -17.71 2 5 0 73 360.429 3 ↓
Mid Mid (pH 6-8) 2.97 4.87 -50.64 1 5 -1 76 359.421 3 ↓

Analogs

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Popular Name: [(3S,4R)-3-ethyl-4-hydroxy-4-methyl-1-piperidyl]-(6-fluoro-4-hydroxy-3-quinolyl)methanone [(3S,4R)-3-ethyl-4-hydroxy-4-met…

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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) -0.05 5.02 -24.49 2 5 0 73 332.375 2 ↓
Hi High (pH 8-9.5) 1.25 3.6 -51.04 1 5 -1 76 331.367 2 ↓

Parameters Provided:

ring.id = 98352
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 = 98352 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98352&filter.purchasability=annotated

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