UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(5-methyl-2-thienyl)-2-oxo-ethyl]quinolin-2-one 1-[2-(5-methyl-2-thienyl)-2-oxo-…

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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) 2.94 9.23 -15.87 0 3 0 39 283.352 3 ↓

Analogs

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Popular Name: 1-[2-(5-chloro-2-thienyl)-2-oxo-ethyl]quinolin-2-one 1-[2-(5-chloro-2-thienyl)-2-oxo-…

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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) 3.52 9.04 -13.6 0 3 0 39 303.77 3 ↓

Analogs

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Popular Name: 1-[2-oxo-2-(2-thienyl)ethyl]quinolin-2-one 1-[2-oxo-2-(2-thienyl)ethyl]quin…

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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) 2.72 8.42 -15.97 0 3 0 39 269.325 3 ↓

Analogs

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Popular Name: 1-[2-(5-bromo-2-thienyl)-2-oxo-ethyl]quinolin-2-one 1-[2-(5-bromo-2-thienyl)-2-oxo-e…

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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) 3.65 9.14 -13.55 0 3 0 39 348.221 3 ↓

Analogs

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Popular Name: 1-[2-(5-ethyl-2-thienyl)-2-oxo-ethyl]quinolin-2-one 1-[2-(5-ethyl-2-thienyl)-2-oxo-e…

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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) 3.52 10.02 -15.43 0 3 0 39 297.379 4 ↓

Analogs

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Popular Name: 1-[2-(3-bromo-2-thienyl)-2-oxo-ethyl]quinolin-2-one 1-[2-(3-bromo-2-thienyl)-2-oxo-e…

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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) 3.46 9.04 -16.8 0 3 0 39 348.221 3 ↓

Parameters Provided:

ring.id = 539353
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 = 539353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=539353&filter.purchasability=annotated

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