UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-(3,4-diethoxyphenyl)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile 6-[3-(3,4-diethoxyphenyl)propyl]…

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) 2.18 9.35 -29.06 1 7 0 97 393.443 8 ↓
Mid Mid (pH 6-8) 3.09 7.36 -55.15 0 7 -1 100 392.435 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-(4-ethoxyphenyl)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile 6-[3-(4-ethoxyphenyl)propyl]-2,5…

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) 2.22 8.53 -26.16 1 6 0 88 349.39 6 ↓
Mid Mid (pH 6-8) 3.12 6.55 -52.5 0 6 -1 91 348.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-hydroxy-3-phenyl-propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile 6-[(2S)-2-hydroxy-3-phenyl-propy…

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) 0.62 5.01 -26.22 2 6 0 99 321.336 4 ↓
Mid Mid (pH 6-8) 1.53 3.05 -53.86 1 6 -1 102 320.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-hydroxy-3-phenyl-propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile 6-[(2R)-2-hydroxy-3-phenyl-propy…

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) 0.62 5.72 -24.83 2 6 0 99 321.336 4 ↓
Mid Mid (pH 6-8) 1.53 3.78 -52.33 1 6 -1 102 320.328 4 ↓

Parameters Provided:

ring.id = 523446
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 = 523446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=523446&filter.purchasability=annotated

Embed Link to Results