UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-3-(1-benzyl-4-piperidyl)-3,7-diazaspiro[4.5]decane (5S)-3-(1-benzyl-4-piperidyl)-3,…

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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) 2.20 8.48 -86.72 3 3 2 24 315.505 3 ↓
Lo Low (pH 4.5-6) 2.20 10.96 -191.84 4 3 3 25 316.513 3 ↓
Lo Low (pH 4.5-6) 2.20 8.73 -104.51 3 3 2 24 315.505 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-(1-benzyl-4-piperidyl)-3,7-diazaspiro[4.5]decane (5R)-3-(1-benzyl-4-piperidyl)-3,…

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) 2.20 8.45 -85.22 3 3 2 24 315.505 3 ↓
Lo Low (pH 4.5-6) 2.20 10.93 -183.74 4 3 3 25 316.513 3 ↓
Lo Low (pH 4.5-6) 2.20 8.7 -100.87 3 3 2 24 315.505 3 ↓

Parameters Provided:

ring.id = 598990
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 = 598990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=598990&filter.purchasability=annotated

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