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Analogs

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Popular Name: (2S,3R)-1-(2-ethylsulfonylethyl)-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2S,3R)-1-(2-ethylsulfonylethyl)…

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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) 0.63 5.33 -47.14 0 6 -1 95 344.434 6 ↓

Analogs

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Popular Name: (2R,3R)-1-(2-ethylsulfonylethyl)-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2R,3R)-1-(2-ethylsulfonylethyl)…

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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) 0.63 5.19 -49.6 0 6 -1 95 344.434 6 ↓

Analogs

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Popular Name: (2S,3S)-1-(2-ethylsulfonylethyl)-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2S,3S)-1-(2-ethylsulfonylethyl)…

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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) 0.63 5.01 -46.71 0 6 -1 95 344.434 6 ↓

Analogs

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Popular Name: (2R,3S)-1-(2-ethylsulfonylethyl)-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2R,3S)-1-(2-ethylsulfonylethyl)…

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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) 0.63 4.61 -46.88 0 6 -1 95 344.434 6 ↓

Analogs

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Popular Name: (2S,3R)-1-methyl-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2S,3R)-1-methyl-6-oxo-2-(3-thie…

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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) 0.85 5.96 -38.88 0 4 -1 60 238.288 2 ↓

Analogs

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Popular Name: (2R,3R)-1-methyl-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2R,3R)-1-methyl-6-oxo-2-(3-thie…

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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) 0.85 5.87 -42.36 0 4 -1 60 238.288 2 ↓

Analogs

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Popular Name: (2S,3S)-1-methyl-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2S,3S)-1-methyl-6-oxo-2-(3-thie…

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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) 0.85 5.66 -39.27 0 4 -1 60 238.288 2 ↓

Analogs

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Popular Name: (2R,3S)-1-methyl-6-oxo-2-(3-thienyl)piperidine-3-carboxylic (2R,3S)-1-methyl-6-oxo-2-(3-thie…

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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) 0.85 5.82 -46.87 0 4 -1 60 238.288 2 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-tert-butyl-6-(3-thienyl)piperidin-2-one (5R,6R)-5-amino-1-tert-butyl-6-(…

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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) 1.28 4.59 -54.13 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 4.18 -5.71 2 3 0 46 252.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-1-tert-butyl-6-(3-thienyl)piperidin-2-one (5R,6S)-5-amino-1-tert-butyl-6-(…

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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) 1.28 3.81 -54.39 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 3.53 -5.91 2 3 0 46 252.383 2 ↓

Analogs

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Popular Name: (5S,6R)-5-amino-1-tert-butyl-6-(3-thienyl)piperidin-2-one (5S,6R)-5-amino-1-tert-butyl-6-(…

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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) 1.28 3.81 -54.43 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 3.51 -5.33 2 3 0 46 252.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-tert-butyl-6-(3-thienyl)piperidin-2-one (5S,6S)-5-amino-1-tert-butyl-6-(…

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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) 1.28 4.36 -47.91 3 3 1 48 253.391 2 ↓
Hi High (pH 8-9.5) 1.28 4.04 -6.24 2 3 0 46 252.383 2 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-tert-butyl-6-(2,5-dimethyl-3-thienyl)piperidin-2-one (5R,6R)-5-amino-1-tert-butyl-6-(…

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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) 1.73 6.56 -55.29 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.73 5.52 -6.03 2 3 0 46 280.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-1-tert-butyl-6-(2,5-dimethyl-3-thienyl)piperidin-2-one (5R,6S)-5-amino-1-tert-butyl-6-(…

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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) 1.73 5.3 -54.74 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.73 5 -6.62 2 3 0 46 280.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-1-tert-butyl-6-(2,5-dimethyl-3-thienyl)piperidin-2-one (5S,6R)-5-amino-1-tert-butyl-6-(…

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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) 1.73 5.14 -54.09 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.73 4.83 -5.69 2 3 0 46 280.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-tert-butyl-6-(2,5-dimethyl-3-thienyl)piperidin-2-one (5S,6S)-5-amino-1-tert-butyl-6-(…

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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) 1.73 5.72 -47.36 3 3 1 48 281.445 2 ↓
Hi High (pH 8-9.5) 1.73 5.42 -6.67 2 3 0 46 280.437 2 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-isobutyl-6-(3-thienyl)piperidin-2-one (5R,6R)-5-amino-1-isobutyl-6-(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) 1.22 5.2 -54.63 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.22 5.11 -6.47 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-1-isobutyl-6-(3-thienyl)piperidin-2-one (5R,6S)-5-amino-1-isobutyl-6-(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) 1.22 4.81 -56.11 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.22 4.6 -6.08 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-1-isobutyl-6-(3-thienyl)piperidin-2-one (5S,6R)-5-amino-1-isobutyl-6-(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) 1.22 4.84 -54.49 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.22 4.61 -5.98 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-isobutyl-6-(3-thienyl)piperidin-2-one (5S,6S)-5-amino-1-isobutyl-6-(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) 1.22 5.29 -48.34 3 3 1 48 253.391 3 ↓
Hi High (pH 8-9.5) 1.22 5.02 -6.36 2 3 0 46 252.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-isobutyl-piperidin-2-one (5R,6R)-5-amino-6-(2,5-dimethyl-…

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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) 1.66 7.11 -55.69 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.66 6.61 -7.2 2 3 0 46 280.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-isobutyl-piperidin-2-one (5R,6S)-5-amino-6-(2,5-dimethyl-…

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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) 1.66 6.84 -54.52 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.66 6.58 -5.91 2 3 0 46 280.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-isobutyl-piperidin-2-one (5S,6R)-5-amino-6-(2,5-dimethyl-…

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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) 1.66 6.84 -53.78 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.66 5.31 -5.9 2 3 0 46 280.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-isobutyl-piperidin-2-one (5S,6S)-5-amino-6-(2,5-dimethyl-…

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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) 1.66 6.73 -48.08 3 3 1 48 281.445 3 ↓
Hi High (pH 8-9.5) 1.66 6.5 -6.95 2 3 0 46 280.437 3 ↓

Analogs

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Popular Name: (5R,6R)-5-amino-1-(2-methoxyethyl)-6-(3-thienyl)piperidin-2-one (5R,6R)-5-amino-1-(2-methoxyethy…

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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) 0.08 3.12 -50.39 3 4 1 57 255.363 4 ↓
Hi High (pH 8-9.5) 0.08 2.9 -6.24 2 4 0 56 254.355 4 ↓

Analogs

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Popular Name: (5R,6S)-5-amino-1-(2-methoxyethyl)-6-(3-thienyl)piperidin-2-one (5R,6S)-5-amino-1-(2-methoxyethy…

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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) 0.08 2.86 -56.47 3 4 1 57 255.363 4 ↓
Hi High (pH 8-9.5) 0.08 2.56 -8.64 2 4 0 56 254.355 4 ↓

Analogs

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Popular Name: (5S,6R)-5-amino-1-(2-methoxyethyl)-6-(3-thienyl)piperidin-2-one (5S,6R)-5-amino-1-(2-methoxyethy…

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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) 0.08 2.69 -51.89 3 4 1 57 255.363 4 ↓
Hi High (pH 8-9.5) 0.08 2.39 -6.09 2 4 0 56 254.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-1-(2-methoxyethyl)-6-(3-thienyl)piperidin-2-one (5S,6S)-5-amino-1-(2-methoxyethy…

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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) 0.08 3.31 -49.77 3 4 1 57 255.363 4 ↓
Hi High (pH 8-9.5) 0.08 3.04 -9.05 2 4 0 56 254.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-(2-methoxyethyl)piperidin-2-one (5R,6R)-5-amino-6-(2,5-dimethyl-…

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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) 0.53 5.6 -57.46 3 4 1 57 283.417 4 ↓
Hi High (pH 8-9.5) 0.53 4.32 -7.03 2 4 0 56 282.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-(2-methoxyethyl)piperidin-2-one (5R,6S)-5-amino-6-(2,5-dimethyl-…

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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) 0.53 4.93 -55.47 3 4 1 57 283.417 4 ↓
Hi High (pH 8-9.5) 0.53 4.6 -8.25 2 4 0 56 282.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-(2-methoxyethyl)piperidin-2-one (5S,6R)-5-amino-6-(2,5-dimethyl-…

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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) 0.53 3.91 -55.89 3 4 1 57 283.417 4 ↓
Hi High (pH 8-9.5) 0.53 3.61 -8.38 2 4 0 56 282.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-6-(2,5-dimethyl-3-thienyl)-1-(2-methoxyethyl)piperidin-2-one (5S,6S)-5-amino-6-(2,5-dimethyl-…

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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) 0.53 5.64 -48.96 3 4 1 57 283.417 4 ↓
Hi High (pH 8-9.5) 0.53 5.29 -9.35 2 4 0 56 282.409 4 ↓

Parameters Provided:

ring.id = 355055
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 = 355055 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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