UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-butanoyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide (2S)-1-butanoyl-N-[(1-methylpyra…

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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) 0.37 5.58 -19.08 1 6 0 67 278.356 5 ↓

Analogs

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Popular Name: (2S,4S)-4-hydroxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-methyl-N-(1H…

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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) -1.37 -1.11 -45.55 4 6 1 86 225.272 3 ↓
Hi High (pH 8-9.5) -1.37 -2.3 -17.56 3 6 0 81 224.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-methyl-N-(1H…

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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) -1.37 -1.02 -41.43 4 6 1 86 225.272 3 ↓
Hi High (pH 8-9.5) -1.37 -2.41 -12.6 3 6 0 81 224.264 3 ↓

Analogs

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Popular Name: (2S,4R)-4-hydroxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyrrolidine-2-carboxamide (2S,4R)-4-hydroxy-N-methyl-N-(1H…

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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) -1.37 -1.05 -41.16 4 6 1 86 225.272 3 ↓
Hi High (pH 8-9.5) -1.37 -2.33 -13.62 3 6 0 81 224.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyrrolidine-2-carboxamide (2R,4R)-4-hydroxy-N-methyl-N-(1H…

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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) -1.37 -1 -43.45 4 6 1 86 225.272 3 ↓
Hi High (pH 8-9.5) -1.37 -2.35 -14.03 3 6 0 81 224.264 3 ↓

Analogs

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Popular Name: (2S)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyrrolidine-2-carboxamide (2S)-N-methyl-N-(1H-pyrazol-4-yl…

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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) -0.45 2.3 -41.25 3 5 1 66 209.273 3 ↓
Hi High (pH 8-9.5) -0.45 1.09 -14.53 2 5 0 61 208.265 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyrrolidine-2-carboxamide (2R)-N-methyl-N-(1H-pyrazol-4-yl…

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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) -0.45 2.27 -39.51 3 5 1 66 209.273 3 ↓
Hi High (pH 8-9.5) -0.45 1.03 -12.16 2 5 0 61 208.265 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.02 5.6 -17.33 1 7 0 76 322.409 6 ↓

Analogs

37999150
37999150
37999151
37999151
37800766
37800766

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Popular Name: (2R)-1-acetyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide (2R)-1-acetyl-N-[(1-methylpyrazo…

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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) -1.02 2.91 -17.49 1 6 0 67 250.302 3 ↓

Analogs

37999150
37999150
37999151
37999151
37800766
37800766

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Popular Name: (2S)-1-acetyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide (2S)-1-acetyl-N-[(1-methylpyrazo…

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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) -1.02 2.88 -18.79 1 6 0 67 250.302 3 ↓

Analogs

37999150
37999150
37999151
37999151

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Popular Name: (2R)-1-(2-methylpropanoyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide (2R)-1-(2-methylpropanoyl)-N-[(1…

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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) 0.06 4.62 -17.79 1 6 0 67 278.356 4 ↓

Analogs

37999150
37999150
37999151
37999151

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-methylpropanoyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide (2S)-1-(2-methylpropanoyl)-N-[(1…

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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) 0.06 5.4 -19.23 1 6 0 67 278.356 4 ↓

Analogs

41997318
41997318

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Popular Name: (2S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-pyrrolidine-2-carboxamide (2S)-N-methyl-N-[(1-methylpyrazo…

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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) -0.77 2.34 -13.74 0 7 0 76 300.384 4 ↓

Analogs

41997316
41997316

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Popular Name: (2R)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-pyrrolidine-2-carboxamide (2R)-N-methyl-N-[(1-methylpyrazo…

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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) -0.77 3.49 -22.15 0 7 0 76 300.384 4 ↓

Parameters Provided:

ring.id = 56635
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 = 56635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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