UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-4-[[(2S)-2-piperidyl]methyl]thiomorpholine (3R)-3-methyl-4-[[(2S)-2-piperid…

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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 5.13 -36.03 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.74 6.64 -114.74 3 2 2 21 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-4-[[(2S)-2-piperidyl]methyl]thiomorpholine (3S)-3-methyl-4-[[(2S)-2-piperid…

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) 1.74 5.14 -36.57 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.74 6.85 -115.16 3 2 2 21 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-4-[[(2S)-2-piperidyl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(2S)-2-…

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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) 2.14 6.05 -36.8 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 2.14 7.73 -119.95 3 2 2 21 230.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-4-[[(2S)-2-piperidyl]methyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[[(2S)-2-…

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) 2.14 6.57 -37.2 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 2.14 7.79 -117.25 3 2 2 21 230.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-4-[[(2S)-2-piperidyl]methyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[[(2S)-2-…

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) 2.14 6.52 -37.57 2 2 1 20 229.413 2 ↓
Lo Low (pH 4.5-6) 2.14 7.78 -118.23 3 2 2 21 230.421 2 ↓

Parameters Provided:

ring.id = 445327
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 = 445327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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