UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-phenyl-8$l^{6}-thia-2-azaspiro[4.5]decane (1S)-1-phenyl-8$l^{6}-thia-2-aza…

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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) 1.68 3.84 -58.3 2 3 1 51 266.386 1 ↓

Analogs

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Popular Name: (1R)-1-phenyl-8$l^{6}-thia-2-azaspiro[4.5]decane (1R)-1-phenyl-8$l^{6}-thia-2-aza…

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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) 1.68 3.84 -58.3 2 3 1 51 266.386 1 ↓

Analogs

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Popular Name: (1R)-1-benzyl-8$l^{6}-thia-2-azaspiro[4.5]decane (1R)-1-benzyl-8$l^{6}-thia-2-aza…

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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) 1.89 4.79 -57.65 2 3 1 51 280.413 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-benzyl-8$l^{6}-thia-2-azaspiro[4.5]decane (1S)-1-benzyl-8$l^{6}-thia-2-aza…

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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) 1.89 4.79 -57.64 2 3 1 51 280.413 2 ↓

Analogs

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Popular Name: (1R)-8,8-dioxo-8$l^{6}-thia-3-azaspiro[4.5]decane-1-carboxylic (1R)-8,8-dioxo-8$l^{6}-thia-3-az…

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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) -0.55 0.76 -71.04 2 5 0 91 233.289 1 ↓
Hi High (pH 8-9.5) -0.55 -0.69 -50.76 1 5 -1 86 232.281 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-8,8-dioxo-8$l^{6}-thia-3-azaspiro[4.5]decane-1-carboxylic (1S)-8,8-dioxo-8$l^{6}-thia-3-az…

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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) -0.55 0.78 -71.02 2 5 0 91 233.289 1 ↓
Hi High (pH 8-9.5) -0.55 -0.67 -52.62 1 5 -1 86 232.281 1 ↓

Analogs

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Popular Name: (1R)-1-isobutyl-8$l^{6}-thia-2-azaspiro[4.5]decane (1R)-1-isobutyl-8$l^{6}-thia-2-a…

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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) 1.74 3.12 -56.21 2 3 1 51 246.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-isobutyl-8$l^{6}-thia-2-azaspiro[4.5]decane (1S)-1-isobutyl-8$l^{6}-thia-2-a…

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) 1.74 3.09 -56.22 2 3 1 51 246.396 2 ↓

Parameters Provided:

ring.id = 139662
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 = 139662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139662&filter.purchasability=annotated

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