UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(azetidin-3-yloxymethyl)-3-methyl-1,2,4-oxadiazole 5-(azetidin-3-yloxymethyl)-3-met…

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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) -0.39 -0.77 -46.26 2 5 1 65 170.192 3 ↓
Hi High (pH 8-9.5) -0.39 -2.47 -7.68 1 5 0 60 169.184 3 ↓

Analogs

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Popular Name: 5-(azetidin-3-yloxymethyl)-3-ethyl-1,2,4-oxadiazole 5-(azetidin-3-yloxymethyl)-3-eth…

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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 -0.15 -45.98 2 5 1 65 184.219 4 ↓
Hi High (pH 8-9.5) 0.18 -1.85 -7.46 1 5 0 60 183.211 4 ↓

Analogs

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Popular Name: 5-(azetidin-3-yloxymethyl)-3-propyl-1,2,4-oxadiazole 5-(azetidin-3-yloxymethyl)-3-pro…

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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 0.62 -45.68 2 5 1 65 198.246 5 ↓
Hi High (pH 8-9.5) 0.68 -1.08 -7.11 1 5 0 60 197.238 5 ↓

Analogs

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Popular Name: 5-(azetidin-3-yloxymethyl)-3-isopropyl-1,2,4-oxadiazole 5-(azetidin-3-yloxymethyl)-3-iso…

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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) 0.66 0.3 -45.79 2 5 1 65 198.246 4 ↓
Hi High (pH 8-9.5) 0.66 -1.4 -7.28 1 5 0 60 197.238 4 ↓

Parameters Provided:

ring.id = 277377
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 = 277377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=277377&filter.purchasability=annotated

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