UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-triazol-3-yl]methanamine [5-[(1S,2S,4R)-7-oxabicyclo[2.2.…

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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) -0.75 0.53 -42.85 4 5 1 78 195.246 2 ↓
Hi High (pH 8-9.5) -0.75 0.01 -8.48 3 5 0 77 194.238 2 ↓
Mid Mid (pH 6-8) -0.75 0.27 -42.9 3 5 0 77 194.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-triazol-3-yl]methanamine [5-[(1S,2R,4R)-7-oxabicyclo[2.2.…

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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) -0.75 0.29 -43.25 4 5 1 78 195.246 2 ↓
Hi High (pH 8-9.5) -0.75 0.19 -6.06 3 5 0 77 194.238 2 ↓
Mid Mid (pH 6-8) -0.75 0.46 -39.64 3 5 0 77 194.238 2 ↓

Analogs

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Popular Name: 2-[5-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-triazol-3-yl]ethanamine 2-[5-[(1S,2S,4R)-7-oxabicyclo[2.…

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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) -0.95 1.24 -46.1 4 5 1 78 209.273 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-triazol-3-yl]ethanamine 2-[5-[(1S,2R,4R)-7-oxabicyclo[2.…

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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) -0.95 1 -45.89 4 5 1 78 209.273 3 ↓

Analogs

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Popular Name: 3-[5-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-triazol-3-yl]propan-1-amine 3-[5-[(1S,2S,4R)-7-oxabicyclo[2.…

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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) -0.68 2.02 -46.51 4 5 1 78 223.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-4H-1,2,4-triazol-3-yl]propan-1-amine 3-[5-[(1S,2R,4R)-7-oxabicyclo[2.…

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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) -0.68 1.78 -45.79 4 5 1 78 223.3 4 ↓

Parameters Provided:

ring.id = 509446
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 = 509446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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