UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(2S)-2-(1-isobutylpyrazol-3-yl)pyrrolidin-1-yl]propanoic 3-[(2S)-2-(1-isobutylpyrazol-3-y…

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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) 1.65 1.57 -44.81 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: 3-[(2R)-2-(1-isobutylpyrazol-3-yl)pyrrolidin-1-yl]propanoic 3-[(2R)-2-(1-isobutylpyrazol-3-y…

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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) 1.65 1.58 -44.97 1 5 0 62 265.357 6 ↓

Analogs

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Popular Name: 3-[(2S)-2-(1-ethylpyrazol-3-yl)pyrrolidin-1-yl]propanoic 3-[(2S)-2-(1-ethylpyrazol-3-yl)p…

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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) 0.91 6.44 -45.36 1 5 0 62 237.303 5 ↓

Analogs

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Popular Name: 3-[(2R)-2-(1-ethylpyrazol-3-yl)pyrrolidin-1-yl]propanoic 3-[(2R)-2-(1-ethylpyrazol-3-yl)p…

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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) 0.91 6.68 -45.4 1 5 0 62 237.303 5 ↓

Analogs

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Popular Name: 3-[(2S)-2-(1,5-dimethylpyrazol-3-yl)pyrrolidin-1-yl]propanoic 3-[(2S)-2-(1,5-dimethylpyrazol-3…

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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) 0.75 6.34 -46.63 1 5 0 62 237.303 4 ↓

Analogs

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

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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) 0.75 6.09 -46.86 1 5 0 62 237.303 4 ↓

Analogs

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Popular Name: 2-[(2S)-2-(1-isobutylpyrazol-3-yl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(1-isobutylpyrazol-3-y…

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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 3.62 -44.21 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 0.94 5.35 -27.45 3 4 1 48 237.371 5 ↓
Lo Low (pH 4.5-6) 0.94 5.79 -108.85 4 4 2 50 238.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(1-isobutylpyrazol-3-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(1-isobutylpyrazol-3-y…

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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 2.99 -39.93 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 0.94 5.03 -30.11 3 4 1 48 237.371 5 ↓
Lo Low (pH 4.5-6) 0.94 5.32 -107.06 4 4 2 50 238.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(1-ethylpyrazol-3-yl)pyrrolidin-1-yl]ethanamine 2-[(2S)-2-(1-ethylpyrazol-3-yl)p…

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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) 0.20 2.06 -45.26 3 4 1 49 209.317 4 ↓
Hi High (pH 8-9.5) 0.20 3.82 -27.76 3 4 1 48 209.317 4 ↓
Lo Low (pH 4.5-6) 0.20 4.21 -108.38 4 4 2 50 210.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(1-ethylpyrazol-3-yl)pyrrolidin-1-yl]ethanamine 2-[(2R)-2-(1-ethylpyrazol-3-yl)p…

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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) 0.20 1.54 -40.05 3 4 1 49 209.317 4 ↓
Hi High (pH 8-9.5) 0.20 3.5 -30.64 3 4 1 48 209.317 4 ↓
Lo Low (pH 4.5-6) 0.20 3.88 -105.22 4 4 2 50 210.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.04 1.19 -40.19 3 4 1 49 209.317 3 ↓
Hi High (pH 8-9.5) 0.04 3.15 -30.62 3 4 1 48 209.317 3 ↓
Lo Low (pH 4.5-6) 0.04 1.33 -90.95 4 4 2 50 210.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.04 1.69 -43.76 3 4 1 49 209.317 3 ↓
Hi High (pH 8-9.5) 0.04 3.53 -28.88 3 4 1 48 209.317 3 ↓
Lo Low (pH 4.5-6) 0.04 1.87 -85.56 4 4 2 50 210.325 3 ↓

Parameters Provided:

ring.id = 99381
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 = 99381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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