UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-Pyridinylmethyl)-2-pyrrolidinecarboxamide hydrochloride N-(4-Pyridinylmethyl)-2-pyrrolid…

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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) -0.30 2 -42.03 3 4 1 59 206.269 3 ↓
Hi High (pH 8-9.5) -0.30 0.64 -8.08 2 4 0 54 205.261 3 ↓
Lo Low (pH 4.5-6) -0.30 2.43 -89.06 4 4 2 60 207.277 3 ↓

Analogs

36776852
36776852
36776854
36776854

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-ethyl-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide (2S)-N-ethyl-N-(4-pyridylmethyl)…

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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) 0.32 4.95 -39.95 2 4 1 50 234.323 4 ↓
Lo Low (pH 4.5-6) 0.32 5.41 -81.87 3 4 2 51 235.331 4 ↓

Analogs

36776852
36776852
36776854
36776854

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-ethyl-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide (2R)-N-ethyl-N-(4-pyridylmethyl)…

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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) 0.32 4.89 -38.72 2 4 1 50 234.323 4 ↓
Lo Low (pH 4.5-6) 0.32 5.35 -83.82 3 4 2 51 235.331 4 ↓

Analogs

36776773
36776773
36776775
36776775
36776776
36776776
36776778
36776778

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-N-ethyl-4-hydroxy-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4S)-N-ethyl-4-hydroxy-N-(4-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) -0.59 1.57 -44.08 3 5 1 70 250.322 4 ↓
Lo Low (pH 4.5-6) -0.59 2.02 -85.17 4 5 2 71 251.33 4 ↓

Analogs

36776773
36776773
36776775
36776775
36776776
36776776
36776778
36776778

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-ethyl-4-hydroxy-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4S)-N-ethyl-4-hydroxy-N-(4-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) -0.59 1.46 -40.86 3 5 1 70 250.322 4 ↓
Lo Low (pH 4.5-6) -0.59 1.91 -86.79 4 5 2 71 251.33 4 ↓

Analogs

36776773
36776773
36776775
36776775
36776776
36776776
36776778
36776778

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-ethyl-4-hydroxy-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4R)-N-ethyl-4-hydroxy-N-(4-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) -0.59 1.62 -40.22 3 5 1 70 250.322 4 ↓
Lo Low (pH 4.5-6) -0.59 2.07 -83.6 4 5 2 71 251.33 4 ↓

Analogs

36776773
36776773
36776775
36776775
36776776
36776776
36776778
36776778

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-N-ethyl-4-hydroxy-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4R)-N-ethyl-4-hydroxy-N-(4-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) -0.59 1.59 -43.17 3 5 1 70 250.322 4 ↓
Lo Low (pH 4.5-6) -0.59 2.05 -88.95 4 5 2 71 251.33 4 ↓

Analogs

35126809
35126809
35126811
35126811
35126814
35126814

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2S)-N-methyl-N-[(1S)-1-(4-pyrid…

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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) 0.51 4.31 -41.4 2 4 1 50 234.323 3 ↓
Lo Low (pH 4.5-6) 0.51 4.77 -84.66 3 4 2 51 235.331 3 ↓

Analogs

35126809
35126809
35126811
35126811
35126814
35126814

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2S)-N-methyl-N-[(1R)-1-(4-pyrid…

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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) 0.51 4.23 -40.3 2 4 1 50 234.323 3 ↓
Lo Low (pH 4.5-6) 0.51 4.68 -85.05 3 4 2 51 235.331 3 ↓

Analogs

35126809
35126809
35126811
35126811
35126814
35126814

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2R)-N-methyl-N-[(1S)-1-(4-pyrid…

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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) 0.51 4.92 -40.33 2 4 1 50 234.323 3 ↓
Lo Low (pH 4.5-6) 0.51 5.39 -84.99 3 4 2 51 235.331 3 ↓

Analogs

35126809
35126809
35126811
35126811
35126814
35126814

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2R)-N-methyl-N-[(1R)-1-(4-pyrid…

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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) 0.51 4.2 -40.51 2 4 1 50 234.323 3 ↓
Lo Low (pH 4.5-6) 0.51 4.66 -84.18 3 4 2 51 235.331 3 ↓

Analogs

35693548
35693548
35693549
35693549
35693551
35693551
35693553
35693553
36776773
36776773

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-methyl-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) -0.41 1.58 -44.78 3 5 1 70 250.322 3 ↓
Lo Low (pH 4.5-6) -0.41 2.04 -86.75 4 5 2 71 251.33 3 ↓

Analogs

35693548
35693548
35693549
35693549
35693551
35693551
35693553
35693553
36776773
36776773

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-methyl-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) -0.41 0.82 -44.44 3 5 1 70 250.322 3 ↓
Lo Low (pH 4.5-6) -0.41 1.27 -90.33 4 5 2 71 251.33 3 ↓

Analogs

35693548
35693548
35693549
35693549
35693551
35693551
35693553
35693553
36776773
36776773

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-methyl-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) -0.41 1.66 -42.8 3 5 1 70 250.322 3 ↓
Lo Low (pH 4.5-6) -0.41 2.12 -88.43 4 5 2 71 251.33 3 ↓

Analogs

35693548
35693548
35693549
35693549
35693551
35693551
35693553
35693553
36776773
36776773

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-methyl-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) -0.41 0.91 -43.07 3 5 1 70 250.322 3 ↓
Lo Low (pH 4.5-6) -0.41 1.37 -85.68 4 5 2 71 251.33 3 ↓

Parameters Provided:

ring.id = 55147
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 = 55147 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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