UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,9-diazaspiro[5.5]undecane-2,4-dione 3,9-diazaspiro[5.5]undecane-2,4-…

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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) -0.95 0.41 -53.61 3 4 1 63 183.231 0 ↓

Analogs

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Popular Name: 3-propyl-3,9-diazaspiro[5.5]undecane-8,10-dione 3-propyl-3,9-diazaspiro[5.5]unde…

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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) 0.52 4.07 -47.53 2 4 1 51 225.312 2 ↓
Hi High (pH 8-9.5) 0.52 1.84 -8.53 1 4 0 49 224.304 2 ↓

Analogs

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Popular Name: 3-isopropyl-3,9-diazaspiro[5.5]undecane-8,10-dione 3-isopropyl-3,9-diazaspiro[5.5]u…

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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) 0.32 3.86 -45.59 2 4 1 51 225.312 1 ↓
Hi High (pH 8-9.5) 0.32 1.65 -8.62 1 4 0 49 224.304 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-3,9-diazaspiro[5.5]undecane-8,10-dione 3-methyl-3,9-diazaspiro[5.5]unde…

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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) -0.36 2.68 -47.89 2 4 1 51 197.258 0 ↓
Hi High (pH 8-9.5) -0.36 0.28 -8.84 1 4 0 49 196.25 0 ↓

Parameters Provided:

ring.id = 48001
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 = 48001 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=48001&filter.purchasability=annotated

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