UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-methyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiomorpholine (3R)-3-methyl-4-[2-[(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) 1.50 4.54 -39.53 2 2 1 20 215.386 3 ↓
Lo Low (pH 4.5-6) 1.50 6.59 -107.85 3 2 2 21 216.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.50 4.54 -39.46 2 2 1 20 215.386 3 ↓
Lo Low (pH 4.5-6) 1.50 6.58 -107.75 3 2 2 21 216.394 3 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[2-[(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) 1.90 5.39 -39.55 2 2 1 20 229.413 3 ↓
Lo Low (pH 4.5-6) 1.90 7.49 -111.43 3 2 2 21 230.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[2-[(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) 1.90 5.87 -39.5 2 2 1 20 229.413 3 ↓
Lo Low (pH 4.5-6) 1.90 7.59 -111.2 3 2 2 21 230.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[2-[(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) 1.90 5.87 -39.74 2 2 1 20 229.413 3 ↓
Lo Low (pH 4.5-6) 1.90 7.54 -110.62 3 2 2 21 230.421 3 ↓

Parameters Provided:

ring.id = 445834
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 = 445834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445834&filter.purchasability=annotated

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