UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(3R)-3-methylthiomorpholin-4-yl]tetrahydrothiopyran-4-yl]methanamine [4-[(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) 0.85 3.45 -47.38 3 2 1 31 247.453 2 ↓
Hi High (pH 8-9.5) 0.85 3.66 -3.89 2 2 0 29 246.445 2 ↓
Lo Low (pH 4.5-6) 0.85 5.37 -120.47 4 2 2 32 248.461 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(3S)-3-methylthiomorpholin-4-yl]tetrahydrothiopyran-4-yl]methanamine [4-[(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) 0.85 3.09 -47.89 3 2 1 31 247.453 2 ↓
Hi High (pH 8-9.5) 0.85 2.88 -3.22 2 2 0 29 246.445 2 ↓
Lo Low (pH 4.5-6) 0.85 4.9 -120.51 4 2 2 32 248.461 2 ↓

Analogs

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Popular Name: [4-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]tetrahydrothiopyran-4-yl]methanamine [4-[(2S,6R)-2,6-dimethylthiomorp…

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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) 1.25 4.43 -50.45 3 2 1 31 261.48 2 ↓
Hi High (pH 8-9.5) 1.25 3.69 -2.75 2 2 0 29 260.472 2 ↓
Lo Low (pH 4.5-6) 1.25 6.07 -132.19 4 2 2 32 262.488 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]tetrahydrothiopyran-4-yl]methanamine [4-[(2S,6S)-2,6-dimethylthiomorp…

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) 1.25 5.06 -49.92 3 2 1 31 261.48 2 ↓
Hi High (pH 8-9.5) 1.25 4.15 -2.5 2 2 0 29 260.472 2 ↓
Lo Low (pH 4.5-6) 1.25 6.17 -128.66 4 2 2 32 262.488 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]tetrahydrothiopyran-4-yl]methanamine [4-[(2R,6R)-2,6-dimethylthiomorp…

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) 1.25 4.89 -51.62 3 2 1 31 261.48 2 ↓
Hi High (pH 8-9.5) 1.25 4.14 -2.59 2 2 0 29 260.472 2 ↓
Lo Low (pH 4.5-6) 1.25 6.13 -130.37 4 2 2 32 262.488 2 ↓

Parameters Provided:

ring.id = 445218
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 = 445218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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