UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[3-(4-methoxyphenyl)isoxazol-5-yl]methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile 6-[[3-(4-methoxyphenyl)isoxazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 4.81 -60.23 0 8 -1 117 373.348 4 ↓
Mid Mid (pH 6-8) 1.51 6.79 -35.6 1 8 0 114 374.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.99 6.18 -62.55 0 7 -1 108 377.767 3 ↓
Mid Mid (pH 6-8) 2.08 8.17 -37.68 1 7 0 105 378.775 3 ↓

Parameters Provided:

ring.id = 530448
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 = 530448 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=530448&filter.purchasability=annotated

Embed Link to Results