UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-one 1-[(5-ethyl-1,2,4-oxadiazol-3-yl…

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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) -0.03 1.51 -9.09 0 5 0 59 209.249 3 ↓
Mid Mid (pH 6-8) -0.03 3.7 -44.42 1 5 1 60 210.257 3 ↓

Analogs

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Popular Name: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-one 1-[(5-isopropyl-1,2,4-oxadiazol-…

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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) 0.45 2.12 -8.71 0 5 0 59 223.276 3 ↓
Mid Mid (pH 6-8) 0.45 4.3 -44.08 1 5 1 60 224.284 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-one 1-[(5-propyl-1,2,4-oxadiazol-3-y…

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) 0.47 2.28 -8.67 0 5 0 59 223.276 4 ↓
Mid Mid (pH 6-8) 0.47 4.47 -44.38 1 5 1 60 224.284 4 ↓

Parameters Provided:

ring.id = 552288
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 = 552288 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=552288&filter.purchasability=annotated

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