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]-1H-tetrazole 5-[(1S,2S,4R)-7-oxabicyclo[2.2.1…

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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) -0.18 0.85 -41.75 0 5 -1 62 165.176 1 ↓
Mid Mid (pH 6-8) -0.18 0.84 -7.67 1 5 0 64 166.184 1 ↓

Analogs

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

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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) -0.18 0.79 -35.62 0 5 -1 62 165.176 1 ↓
Mid Mid (pH 6-8) -0.18 0.8 -5.43 1 5 0 64 166.184 1 ↓

Analogs

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Popular Name: 2-[5-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]tetrazol-1-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) -1.31 0.43 -69.15 3 6 1 80 210.261 3 ↓
Hi High (pH 8-9.5) -1.31 0.04 -13.81 2 6 0 79 209.253 3 ↓

Analogs

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Popular Name: 2-[5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]tetrazol-1-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) -1.31 0.36 -62.77 3 6 1 80 210.261 3 ↓
Hi High (pH 8-9.5) -1.31 -0.03 -9.25 2 6 0 79 209.253 3 ↓

Analogs

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Popular Name: 3-[5-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]tetrazol-1-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) -1.04 1.19 -65.83 3 6 1 80 224.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]tetrazol-1-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) -1.04 1.12 -59.41 3 6 1 80 224.288 4 ↓

Parameters Provided:

ring.id = 509047
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 = 509047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=509047&filter.purchasability=annotated

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