UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-3-benzyl-3,7-diazaspiro[4.4]nonane-6,8-dione (5S)-3-benzyl-3,7-diazaspiro[4.4…

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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) 0.50 4.89 -49.11 2 4 1 51 245.302 2 ↓
Hi High (pH 8-9.5) 0.50 2.39 -10.88 1 4 0 49 244.294 2 ↓
Hi High (pH 8-9.5) 0.69 -0.15 -44.11 0 4 -1 56 243.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-benzyl-3,7-diazaspiro[4.4]nonane-6,8-dione (5R)-3-benzyl-3,7-diazaspiro[4.4…

Find On: PubMed — Wikipedia — Google

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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) 0.50 4.88 -50.11 2 4 1 51 245.302 2 ↓
Hi High (pH 8-9.5) 0.50 2.43 -10.13 1 4 0 49 244.294 2 ↓
Hi High (pH 8-9.5) 0.69 -0.1 -42.64 0 4 -1 56 243.286 2 ↓

Parameters Provided:

ring.id = 568825
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 = 568825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=568825&filter.purchasability=annotated

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