UCSF
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Analogs

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Popular Name: 6-[(3S)-1-benzylpyrrolidin-3-yl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile 6-[(3S)-1-benzylpyrrolidin-3-yl]…

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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) 1.91 6.74 -80.06 1 6 0 86 346.39 3 ↓
Hi High (pH 8-9.5) 1.91 4.32 -45.08 0 6 -1 85 345.382 3 ↓
Mid Mid (pH 6-8) 1.01 8.74 -72.27 2 6 1 83 347.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R)-1-benzylpyrrolidin-3-yl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile 6-[(3R)-1-benzylpyrrolidin-3-yl]…

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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) 1.91 6.67 -79.54 1 6 0 86 346.39 3 ↓
Hi High (pH 8-9.5) 1.91 4.25 -44.97 0 6 -1 85 345.382 3 ↓
Mid Mid (pH 6-8) 1.01 8.66 -73.73 2 6 1 83 347.398 3 ↓

Parameters Provided:

ring.id = 586518
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 = 586518 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=586518&filter.purchasability=annotated

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