UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-oxo-N-(3-pyridylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide 2-oxo-N-(3-pyridylmethyl)-5,6,7,…

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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) 1.06 4.46 -13.04 2 5 0 75 283.331 3 ↓
Lo Low (pH 4.5-6) 1.06 4.93 -37.2 3 5 1 76 284.339 3 ↓

Analogs

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Popular Name: (6R)-6-methyl-2-oxo-N-(3-pyridylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (6R)-6-methyl-2-oxo-N-(3-pyridyl…

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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) 1.29 5.07 -12.94 2 5 0 75 297.358 3 ↓
Lo Low (pH 4.5-6) 1.29 5.54 -37.19 3 5 1 76 298.366 3 ↓

Analogs

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Popular Name: (6S)-6-methyl-2-oxo-N-(3-pyridylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (6S)-6-methyl-2-oxo-N-(3-pyridyl…

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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) 1.29 5.07 -12.93 2 5 0 75 297.358 3 ↓
Lo Low (pH 4.5-6) 1.29 5.54 -37.23 3 5 1 76 298.366 3 ↓

Parameters Provided:

ring.id = 293719
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 = 293719 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=293719&filter.purchasability=annotated

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