UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[(3R)-3-methylthiomorpholin-4-yl]ethyl]pyrazol-3-amine 1-[2-[(3R)-3-methylthiomorpholin…

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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) 0.74 3.35 -7.04 2 4 0 47 226.349 3 ↓
Mid Mid (pH 6-8) 0.74 5.37 -40.18 3 4 1 48 227.357 3 ↓

Analogs

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Popular Name: 1-[2-[(3S)-3-methylthiomorpholin-4-yl]ethyl]pyrazol-3-amine 1-[2-[(3S)-3-methylthiomorpholin…

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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) 0.74 3.36 -7.21 2 4 0 47 226.349 3 ↓
Mid Mid (pH 6-8) 0.74 5.39 -40.13 3 4 1 48 227.357 3 ↓

Analogs

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Popular Name: 1-[2-[(3R)-3-methylthiomorpholin-4-yl]ethyl]pyrazol-4-amine 1-[2-[(3R)-3-methylthiomorpholin…

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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) 0.55 2.34 -5.75 2 4 0 47 226.349 3 ↓
Mid Mid (pH 6-8) 0.55 4.36 -38.8 3 4 1 48 227.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(3S)-3-methylthiomorpholin-4-yl]ethyl]pyrazol-4-amine 1-[2-[(3S)-3-methylthiomorpholin…

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) 0.55 2.35 -5.9 2 4 0 47 226.349 3 ↓
Mid Mid (pH 6-8) 0.55 4.37 -38.7 3 4 1 48 227.357 3 ↓

Analogs

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Popular Name: 1-[2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]ethyl]pyrazol-3-amine 1-[2-[(2S,6R)-2,6-dimethylthiomo…

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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) 1.14 4.19 -7.07 2 4 0 47 240.376 3 ↓
Mid Mid (pH 6-8) 1.14 6.3 -41.88 3 4 1 48 241.384 3 ↓

Analogs

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Popular Name: 1-[2-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]ethyl]pyrazol-3-amine 1-[2-[(2S,6S)-2,6-dimethylthiomo…

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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) 1.14 4.67 -6.96 2 4 0 47 240.376 3 ↓
Mid Mid (pH 6-8) 1.14 6.35 -40.98 3 4 1 48 241.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]ethyl]pyrazol-3-amine 1-[2-[(2R,6R)-2,6-dimethylthiomo…

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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) 1.14 4.66 -7.02 2 4 0 47 240.376 3 ↓
Mid Mid (pH 6-8) 1.14 6.36 -40.97 3 4 1 48 241.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]ethyl]pyrazol-4-amine 1-[2-[(2S,6R)-2,6-dimethylthiomo…

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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) 0.94 3.18 -5.8 2 4 0 47 240.376 3 ↓
Mid Mid (pH 6-8) 0.94 5.29 -40.59 3 4 1 48 241.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]ethyl]pyrazol-4-amine 1-[2-[(2S,6S)-2,6-dimethylthiomo…

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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) 0.94 3.66 -5.69 2 4 0 47 240.376 3 ↓
Mid Mid (pH 6-8) 0.94 5.35 -39.64 3 4 1 48 241.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]ethyl]pyrazol-4-amine 1-[2-[(2R,6R)-2,6-dimethylthiomo…

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) 0.94 3.65 -5.76 2 4 0 47 240.376 3 ↓
Mid Mid (pH 6-8) 0.94 5.35 -39.63 3 4 1 48 241.384 3 ↓

Parameters Provided:

ring.id = 445191
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 = 445191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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