UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-7-hydroxy-4-(3-hydroxy-6-methyl-2-pyridyl)-6-methoxy-3,4-dihydro-1H-quinolin-2-one (4R)-7-hydroxy-4-(3-hydroxy-6-me…

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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) 1.08 1.39 -44.26 2 6 -1 95 299.306 2 ↓
Mid Mid (pH 6-8) 1.08 0.62 -14.03 3 6 0 92 300.314 2 ↓
Mid Mid (pH 6-8) 1.08 1.96 -21.29 3 6 0 96 300.314 2 ↓

Analogs

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Popular Name: (4S)-7-hydroxy-4-(3-hydroxy-6-methyl-2-pyridyl)-6-methoxy-3,4-dihydro-1H-quinolin-2-one (4S)-7-hydroxy-4-(3-hydroxy-6-me…

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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) 1.08 1.38 -44.73 2 6 -1 95 299.306 2 ↓
Mid Mid (pH 6-8) 1.08 1.96 -20.87 3 6 0 96 300.314 2 ↓
Mid Mid (pH 6-8) 1.08 0.61 -13.51 3 6 0 92 300.314 2 ↓

Analogs

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Popular Name: methyl 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) 1.84 3.77 -11.81 2 6 0 89 312.325 3 ↓

Analogs

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Popular Name: methyl 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) 1.84 3.77 -11.92 2 6 0 89 312.325 3 ↓

Parameters Provided:

ring.id = 417239
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 = 417239 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=417239&filter.purchasability=annotated

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