UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-aminophenyl)-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]ethanone 2-(3-aminophenyl)-1-[(2S)-2-(3-m…

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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) 1.45 6 -15.47 2 5 0 72 285.347 3 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]ethanone 2-(3-aminophenyl)-1-[(2R)-2-(3-m…

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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) 1.45 5.99 -15.8 2 5 0 72 285.347 3 ↓

Analogs

49097278
49097278
33270082
33270082
33270081
33270081
33270072
33270072

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Popular Name: 2-(4-aminophenyl)-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]ethanone 2-(4-aminophenyl)-1-[(2S)-2-(3-m…

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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) 1.47 6.01 -15.38 2 5 0 72 285.347 3 ↓

Analogs

49097278
49097278
33270082
33270082
33270081
33270081
33270072
33270072

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aminophenyl)-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]ethanone 2-(4-aminophenyl)-1-[(2R)-2-(3-m…

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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) 1.47 6 -15.54 2 5 0 72 285.347 3 ↓

Analogs

48287864
48287864
48287866
48287866
49090162
49090162
33269764
33269764
33269763
33269763

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Popular Name: (2R)-2-amino-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-phenyl-ethanone (2R)-2-amino-1-[(2R)-2-(3-methyl…

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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) -0.29 5.21 -50.23 3 5 1 74 286.355 3 ↓
Mid Mid (pH 6-8) -0.29 4.86 -14.79 2 5 0 72 285.347 3 ↓

Analogs

48287864
48287864
48287866
48287866
49090162
49090162
33269764
33269764
33269763
33269763

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-phenyl-ethanone (2S)-2-amino-1-[(2S)-2-(3-methyl…

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) -0.29 5.21 -49.52 3 5 1 74 286.355 3 ↓
Mid Mid (pH 6-8) -0.29 4.89 -14.88 2 5 0 72 285.347 3 ↓

Analogs

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Popular Name: (2R)-2-chloro-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-phenyl-ethanone (2R)-2-chloro-1-[(2S)-2-(3-methy…

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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) 2.78 8.49 -15.52 0 4 0 46 304.777 3 ↓

Analogs

33269763
33269763
33269764
33269764
33270081
33270081
33270082
33270082
33270071
33270071

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-phenyl-ethanone (2R)-2-chloro-1-[(2R)-2-(3-methy…

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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) 2.78 8.48 -14.22 0 4 0 46 304.777 3 ↓

Analogs

33269763
33269763
33269764
33269764
33270081
33270081
33270082
33270082
33270071
33270071

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-phenyl-ethanone (2S)-2-chloro-1-[(2S)-2-(3-methy…

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) 2.78 8.51 -13.96 0 4 0 46 304.777 3 ↓

Analogs

33269763
33269763
33269764
33269764
33270081
33270081
33270082
33270082
33270071
33270071

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-1-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-phenyl-ethanone (2S)-2-chloro-1-[(2R)-2-(3-methy…

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) 2.78 8.49 -15.76 0 4 0 46 304.777 3 ↓

Parameters Provided:

ring.id = 36115
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 = 36115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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