UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-furylmethyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide N-(2-furylmethyl)-7,7-dimethyl-2…

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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) 1.54 4.43 -19.3 2 6 0 92 314.341 3 ↓
Hi High (pH 8-9.5) 2.00 3.76 -54.86 1 6 -1 95 313.333 3 ↓

Analogs

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Popular Name: (7R)-N-(2-furylmethyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-N-(2-furylmethyl)-7-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) 1.13 4.1 -19.31 2 6 0 92 300.314 3 ↓
Hi High (pH 8-9.5) 1.58 3.43 -54.46 1 6 -1 95 299.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-(2-furylmethyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-N-(2-furylmethyl)-7-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) 1.13 4.1 -19.31 2 6 0 92 300.314 3 ↓
Hi High (pH 8-9.5) 1.58 3.43 -54.36 1 6 -1 95 299.306 3 ↓

Parameters Provided:

ring.id = 582655
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 = 582655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582655&filter.purchasability=annotated

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