UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-amine 1-methyl-N-[(4-methyl-1,2,5-oxad…

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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) 0.84 2.84 -44.81 2 5 1 55 211.289 3 ↓
Lo Low (pH 4.5-6) 0.84 4.04 -120.29 3 5 2 60 212.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-amine N-methyl-N-[(4-methyl-1,2,5-oxad…

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) 0.48 0.96 -51.67 2 5 1 59 211.289 3 ↓
Lo Low (pH 4.5-6) 0.48 3.38 -119.1 3 5 2 60 212.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.86 1.7 -51.95 2 5 1 59 225.316 4 ↓
Lo Low (pH 4.5-6) 0.86 3.79 -120.69 3 5 2 60 226.324 4 ↓

Parameters Provided:

ring.id = 460127
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 = 460127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=460127&filter.purchasability=annotated

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