UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-azaspiro[4.5]decan-8-yl-[(2S,5R)-5-methylpiperazin-2-yl]methanone 8-azaspiro[4.5]decan-8-yl-[(2S,5…

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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) 1.30 3.48 -39.63 3 4 1 49 266.409 1 ↓
Hi High (pH 8-9.5) 1.30 2.31 -6.6 2 4 0 44 265.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-[(2S,5S)-5-methylpiperazin-2-yl]methanone 8-azaspiro[4.5]decan-8-yl-[(2S,5…

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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) 1.30 3.67 -46.64 3 4 1 49 266.409 1 ↓
Hi High (pH 8-9.5) 1.30 2.41 -6.61 2 4 0 44 265.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-[(2R,5R)-5-methylpiperazin-2-yl]methanone 8-azaspiro[4.5]decan-8-yl-[(2R,5…

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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) 1.30 3.71 -45.9 3 4 1 49 266.409 1 ↓
Hi High (pH 8-9.5) 1.30 2.45 -6.62 2 4 0 44 265.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-[(2R,5S)-5-methylpiperazin-2-yl]methanone 8-azaspiro[4.5]decan-8-yl-[(2R,5…

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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) 1.30 3.46 -41.2 3 4 1 49 266.409 1 ↓
Hi High (pH 8-9.5) 1.30 2.18 -6.15 2 4 0 44 265.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-[(2S)-piperazin-2-yl]methanone 8-azaspiro[4.5]decan-8-yl-[(2S)-…

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) 0.62 3.02 -48.66 3 4 1 49 252.382 1 ↓
Hi High (pH 8-9.5) 0.62 1.67 -6.8 2 4 0 44 251.374 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-azaspiro[4.5]decan-8-yl-[(2R)-piperazin-2-yl]methanone 8-azaspiro[4.5]decan-8-yl-[(2R)-…

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) 0.62 2.99 -49.27 3 4 1 49 252.382 1 ↓
Hi High (pH 8-9.5) 0.62 1.63 -6.87 2 4 0 44 251.374 1 ↓

Parameters Provided:

ring.id = 320094
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 = 320094 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=320094&filter.purchasability=annotated

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