UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-7-benzyl-2-[(4-benzyl-1-piperidyl)methyl]-2,4,7-triazaspiro[4.5]decane-1,3-dione (5S)-7-benzyl-2-[(4-benzyl-1-pip…

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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) 3.66 9.33 -7.39 1 6 0 56 446.595 6 ↓
Mid Mid (pH 6-8) 3.66 11.67 -36.68 2 6 1 57 447.603 6 ↓
Mid Mid (pH 6-8) 3.66 11.76 -47.18 2 6 1 57 447.603 6 ↓

Analogs

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Popular Name: (5R)-7-benzyl-2-[(4-benzyl-1-piperidyl)methyl]-2,4,7-triazaspiro[4.5]decane-1,3-dione (5R)-7-benzyl-2-[(4-benzyl-1-pip…

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) 3.66 9.34 -7.38 1 6 0 56 446.595 6 ↓
Mid Mid (pH 6-8) 3.29 11.73 -53.52 2 6 1 65 447.603 6 ↓
Mid Mid (pH 6-8) 3.66 11.68 -36.92 2 6 1 57 447.603 6 ↓

Parameters Provided:

ring.id = 178277
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 = 178277 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=178277&filter.purchasability=annotated

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