UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]propanoic 3-[(2R)-2-(3,5-dimethylisoxazol-…

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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) 0.70 5.86 -57.27 1 5 0 71 238.287 4 ↓

Analogs

21720928
21720928
21720930
21720930

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(3-ethyl-5-methyl-isoxazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(3-ethyl-5-methyl-isox…

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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) 0.56 2.7 -50.71 3 4 1 57 224.328 4 ↓
Hi High (pH 8-9.5) 0.56 4.08 -39.14 3 4 1 56 224.328 4 ↓
Lo Low (pH 4.5-6) 0.56 4.48 -126.32 4 4 2 58 225.336 4 ↓

Analogs

21720928
21720928
21720930
21720930

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(3-ethyl-5-methyl-isoxazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(3-ethyl-5-methyl-isox…

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) 0.56 3.91 -49.03 3 4 1 57 224.328 4 ↓
Hi High (pH 8-9.5) 0.56 4.33 -38.95 3 4 1 56 224.328 4 ↓
Lo Low (pH 4.5-6) 0.56 4.72 -123.02 4 4 2 58 225.336 4 ↓

Analogs

21719756
21719756
21719885
21719885
21719887
21719887
21720083
21720083
21720085
21720085

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(3,5-dimethylisoxazol-…

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) -0.01 0.22 -45.8 3 4 1 57 210.301 3 ↓
Hi High (pH 8-9.5) -0.01 2.25 -39.98 3 4 1 56 210.301 3 ↓
Lo Low (pH 4.5-6) -0.01 2.65 -117.23 4 4 2 58 211.309 3 ↓

Analogs

21720083
21720083
21720085
21720085
21720127
21720127
21720129
21720129
21720155
21720155

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(3,5-dimethylisoxazol-…

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) -0.01 0.54 -44.22 3 4 1 57 210.301 3 ↓
Hi High (pH 8-9.5) -0.01 2.42 -39.56 3 4 1 56 210.301 3 ↓
Lo Low (pH 4.5-6) -0.01 2.81 -117.09 4 4 2 58 211.309 3 ↓

Parameters Provided:

ring.id = 99350
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 = 99350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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