UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-methyl-4-[3-[(2S)-pyrrolidin-2-yl]propyl]thiomorpholine (3R)-3-methyl-4-[3-[(2S)-pyrroli…

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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) 1.77 7.37 -101.32 3 2 2 21 230.421 4 ↓
Mid Mid (pH 6-8) 1.77 5.33 -38.87 2 2 1 20 229.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-4-[3-[(2S)-pyrrolidin-2-yl]propyl]thiomorpholine (3S)-3-methyl-4-[3-[(2S)-pyrroli…

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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) 1.77 7.36 -101.15 3 2 2 21 230.421 4 ↓
Mid Mid (pH 6-8) 1.77 5.32 -38.26 2 2 1 20 229.413 4 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-[3-[(2S)-pyrrolidin-2-yl]propyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[3-[(2S)-…

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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) 2.17 8.29 -104.23 3 2 2 21 244.448 4 ↓
Mid Mid (pH 6-8) 2.17 6.17 -39.57 2 2 1 20 243.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-4-[3-[(2S)-pyrrolidin-2-yl]propyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[3-[(2S)-…

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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) 2.17 8.34 -103.53 3 2 2 21 244.448 4 ↓
Mid Mid (pH 6-8) 2.17 6.65 -39.69 2 2 1 20 243.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-4-[3-[(2S)-pyrrolidin-2-yl]propyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[3-[(2S)-…

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) 2.17 8.35 -103.48 3 2 2 21 244.448 4 ↓
Mid Mid (pH 6-8) 2.17 6.65 -38.85 2 2 1 20 243.44 4 ↓

Parameters Provided:

ring.id = 445342
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 = 445342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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