UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(3R)-3-methylthiomorpholin-4-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone 1-[(3R)-3-methylthiomorpholin-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) 2.05 5.34 -36.51 2 3 1 37 229.369 2 ↓

Analogs

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Popular Name: 1-[(3S)-3-methylthiomorpholin-4-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone 1-[(3S)-3-methylthiomorpholin-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) 2.05 5.35 -36.71 2 3 1 37 229.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-methylthiomorpholin-4-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone 1-[(3R)-3-methylthiomorpholin-4-…

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) 2.05 5.32 -36.94 2 3 1 37 229.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-methylthiomorpholin-4-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone 1-[(3S)-3-methylthiomorpholin-4-…

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) 2.05 5.34 -36.7 2 3 1 37 229.369 2 ↓

Analogs

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Popular Name: 1-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone 1-[(2S,6R)-2,6-dimethylthiomorph…

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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) 2.44 6.08 -36.78 2 3 1 37 243.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone 1-[(2S,6S)-2,6-dimethylthiomorph…

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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) 2.44 6.41 -37.06 2 3 1 37 243.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone 1-[(2R,6R)-2,6-dimethylthiomorph…

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) 2.44 6.37 -37.09 2 3 1 37 243.396 2 ↓

Parameters Provided:

ring.id = 445532
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 = 445532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445532&filter.purchasability=annotated

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