UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(m-tolyl)ethyl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide N-[2-(m-tolyl)ethyl]-2,5-dioxo-1…

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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) 2.23 6.82 -20.75 2 5 0 79 324.38 4 ↓
Hi High (pH 8-9.5) 2.68 6.15 -56.73 1 5 -1 82 323.372 4 ↓

Analogs

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Popular Name: (7R)-7-methyl-2,5-dioxo-N-phenethyl-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-methyl-2,5-dioxo-N-phenet…

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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) 2.28 6.76 -19.34 2 5 0 79 324.38 4 ↓
Hi High (pH 8-9.5) 2.73 6.08 -55.72 1 5 -1 82 323.372 4 ↓

Analogs

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Popular Name: (7S)-7-methyl-2,5-dioxo-N-phenethyl-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-methyl-2,5-dioxo-N-phenet…

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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) 2.28 6.76 -19.22 2 5 0 79 324.38 4 ↓
Hi High (pH 8-9.5) 2.73 6.08 -55.71 1 5 -1 82 323.372 4 ↓

Parameters Provided:

ring.id = 180563
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 = 180563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=180563&filter.purchasability=annotated

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