UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-cyclopropyl-2-(1,3-dioxo-2,4,8-triazaspiro[4.5]decan-2-yl)acetamide N-cyclopropyl-2-(1,3-dioxo-2,4,8…

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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) -0.96 0.78 -57.26 4 7 1 95 267.309 3 ↓
Hi High (pH 8-9.5) -0.96 -0.54 -13.27 3 7 0 91 266.301 3 ↓

Analogs

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Popular Name: N-cyclopropyl-2-(1,3-dioxo-2,4,8-triazaspiro[4.5]decan-2-yl)-N-methyl-acetamide N-cyclopropyl-2-(1,3-dioxo-2,4,8…

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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) -1.21 2.46 -57.88 3 7 1 86 281.336 3 ↓
Hi High (pH 8-9.5) -1.21 1.13 -14.1 2 7 0 82 280.328 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-(1,3-dioxo-2,4,8-triazaspiro[4.5]decan-2-yl)-N-ethyl-acetamide N-cyclopropyl-2-(1,3-dioxo-2,4,8…

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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 3.19 -57.4 3 7 1 86 295.363 4 ↓
Hi High (pH 8-9.5) -0.84 1.87 -13.6 2 7 0 82 294.355 4 ↓

Parameters Provided:

ring.id = 214332
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 = 214332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=214332&filter.purchasability=annotated

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