UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3,3-trifluoro-1-[3-(1-naphthyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-one 3,3,3-trifluoro-1-[3-(1-naphthyl…

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) 3.78 3.57 -19.61 0 4 0 46 360.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-hydroxy-1-[3-(1-naphthyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-one (2S)-2-hydroxy-1-[3-(1-naphthyl)…

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) 2.32 7.11 -17.76 1 5 0 67 322.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-hydroxy-1-[3-(1-naphthyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-one (2R)-2-hydroxy-1-[3-(1-naphthyl)…

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) 2.32 7.21 -18.35 1 5 0 67 322.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(1-naphthyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanamide 3-[3-(1-naphthyl)-6,7-dihydro-4H…

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) 2.27 7.31 -54.41 3 5 1 74 322.388 4 ↓
Mid Mid (pH 6-8) 2.27 5.07 -16.01 2 5 0 72 321.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(1-naphthyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-oxo-acetamide 2-[3-(1-naphthyl)-6,7-dihydro-4H…

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) 1.32 4.7 -13.3 2 6 0 89 321.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[3-(1-naphthyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-oxo-ethyl]urea [2-[3-(1-naphthyl)-6,7-dihydro-4…

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) 1.65 4.4 -18.71 3 7 0 101 350.378 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-[3-(1-naphthyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]ethanone 2-hydroxy-1-[3-(1-naphthyl)-6,7-…

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) 1.96 6.67 -22.53 1 5 0 67 308.337 2 ↓

Parameters Provided:

ring.id = 57879
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 = 57879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57879&filter.purchasability=annotated

Embed Link to Results