UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-(1-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) 1.72 7.28 -35.96 1 3 1 25 253.41 3 ↓
Mid Mid (pH 6-8) 1.72 9.41 -102.41 2 3 2 26 254.418 3 ↓
Mid Mid (pH 6-8) 1.72 7 -37.87 1 3 1 25 253.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl-(1-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) 1.72 6.85 -38.56 1 3 1 25 253.41 3 ↓
Mid Mid (pH 6-8) 1.72 8.95 -104.42 2 3 2 26 254.418 3 ↓
Mid Mid (pH 6-8) 1.72 6.57 -37.35 1 3 1 25 253.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-(1-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) 1.72 6.95 -35.35 1 3 1 25 253.41 3 ↓
Mid Mid (pH 6-8) 1.72 6.77 -37.47 1 3 1 25 253.41 3 ↓
Mid Mid (pH 6-8) 1.72 9.17 -102.43 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl-(1-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) 1.72 7.35 -36.07 1 3 1 25 253.41 3 ↓
Mid Mid (pH 6-8) 1.72 6.99 -37.89 1 3 1 25 253.41 3 ↓
Mid Mid (pH 6-8) 1.72 9.39 -102.53 2 3 2 26 254.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-(1-me…

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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) 2.41 8.38 -32.62 1 3 1 25 267.437 4 ↓
Mid Mid (pH 6-8) 2.41 10.23 -93.73 2 3 2 26 268.445 4 ↓
Mid Mid (pH 6-8) 2.41 7.82 -33.63 1 3 1 25 267.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-(1-me…

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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) 2.41 7.49 -38.58 1 3 1 25 267.437 4 ↓
Mid Mid (pH 6-8) 2.41 9.59 -105.05 2 3 2 26 268.445 4 ↓
Mid Mid (pH 6-8) 2.41 7.21 -37.66 1 3 1 25 267.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-(1-me…

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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) 2.41 7.56 -37.07 1 3 1 25 267.437 4 ↓
Mid Mid (pH 6-8) 2.41 9.6 -105.17 2 3 2 26 268.445 4 ↓
Mid Mid (pH 6-8) 2.41 7.22 -37.7 1 3 1 25 267.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-(1-me…

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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) 2.41 7.8 -35.41 1 3 1 25 267.437 4 ↓
Mid Mid (pH 6-8) 2.41 10.03 -103.33 2 3 2 26 268.445 4 ↓
Mid Mid (pH 6-8) 2.41 7.63 -38.32 1 3 1 25 267.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-(1-methyl-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) 2.97 8.68 -36.1 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.97 10.8 -103.75 2 3 2 26 282.472 5 ↓
Mid Mid (pH 6-8) 2.97 8.4 -38.56 1 3 1 25 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-(1-methyl-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) 2.97 8.26 -38.74 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.97 7.96 -38.01 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.97 10.34 -105.67 2 3 2 26 282.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-(1-methyl-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) 2.97 8.42 -39.65 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.97 10.57 -105.64 2 3 2 26 282.472 5 ↓
Mid Mid (pH 6-8) 2.97 8.17 -38.59 1 3 1 25 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-(1-methyl-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) 2.97 8.55 -35.42 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.97 10.79 -103.75 2 3 2 26 282.472 5 ↓
Mid Mid (pH 6-8) 2.97 8.39 -38.57 1 3 1 25 281.464 5 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[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) 3.05 8.68 -36.33 1 3 1 25 295.491 4 ↓
Mid Mid (pH 6-8) 3.05 10.79 -105.58 2 3 2 26 296.499 4 ↓
Mid Mid (pH 6-8) 3.05 8.39 -39.24 1 3 1 25 295.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[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) 3.05 8.43 -39.66 1 3 1 25 295.491 4 ↓
Mid Mid (pH 6-8) 3.05 8.18 -38.99 1 3 1 25 295.491 4 ↓
Mid Mid (pH 6-8) 3.05 10.58 -106.48 2 3 2 26 296.499 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[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) 3.05 8.32 -37.29 1 3 1 25 295.491 4 ↓
Mid Mid (pH 6-8) 3.05 10.36 -106.76 2 3 2 26 296.499 4 ↓
Mid Mid (pH 6-8) 3.05 7.98 -38.49 1 3 1 25 295.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl-(1-methyl-4-piperidyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[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) 3.05 8.74 -36.47 1 3 1 25 295.491 4 ↓
Mid Mid (pH 6-8) 3.05 10.79 -105.63 2 3 2 26 296.499 4 ↓
Mid Mid (pH 6-8) 3.05 8.39 -39.21 1 3 1 25 295.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[(1-ethyl-4-piperidyl…

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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) 2.10 8 -34.74 1 3 1 25 267.437 4 ↓
Mid Mid (pH 6-8) 2.10 10.06 -102.65 2 3 2 26 268.445 4 ↓
Mid Mid (pH 6-8) 2.10 7.8 -37.85 1 3 1 25 267.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[(1-ethyl-4-piperidyl…

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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) 2.10 7.61 -34.14 1 3 1 25 267.437 4 ↓
Mid Mid (pH 6-8) 2.10 9.83 -102.69 2 3 2 26 268.445 4 ↓
Mid Mid (pH 6-8) 2.10 7.58 -37.53 1 3 1 25 267.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[(1-ethyl-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) 2.78 9.05 -31.57 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.78 8.63 -33.58 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.78 10.88 -94.03 2 3 2 26 282.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[(1-ethyl-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) 2.78 8.15 -37.76 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.78 10.24 -105.62 2 3 2 26 282.472 5 ↓
Mid Mid (pH 6-8) 2.78 8.01 -37.66 1 3 1 25 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[(1-ethyl-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) 2.78 8.21 -36.09 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.78 10.25 -105.46 2 3 2 26 282.472 5 ↓
Mid Mid (pH 6-8) 2.78 8.02 -37.63 1 3 1 25 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[(1-ethyl-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) 2.78 8.45 -34.25 1 3 1 25 281.464 5 ↓
Mid Mid (pH 6-8) 2.78 10.69 -103.68 2 3 2 26 282.472 5 ↓
Mid Mid (pH 6-8) 2.78 8.44 -38.24 1 3 1 25 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[(1-ethyl-4-piperidyl…

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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) 3.34 9.33 -34.85 1 3 1 25 295.491 6 ↓
Mid Mid (pH 6-8) 3.34 11.45 -103.88 2 3 2 26 296.499 6 ↓
Mid Mid (pH 6-8) 3.34 9.21 -38.56 1 3 1 25 295.491 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[(1-ethyl-4-piperidyl…

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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) 3.34 8.91 -37.89 1 3 1 25 295.491 6 ↓
Mid Mid (pH 6-8) 3.34 11 -106.18 2 3 2 26 296.499 6 ↓
Mid Mid (pH 6-8) 3.34 8.77 -38.07 1 3 1 25 295.491 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[(1-ethyl-4-piperidyl…

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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) 3.34 9.07 -38.83 1 3 1 25 295.491 6 ↓
Mid Mid (pH 6-8) 3.34 8.98 -38.54 1 3 1 25 295.491 6 ↓
Mid Mid (pH 6-8) 3.34 11.22 -106.15 2 3 2 26 296.499 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(1-ethyl-4-piperidyl)-methyl-amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[(1-ethyl-4-piperidyl…

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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) 3.34 9.8 -31.62 1 3 1 25 295.491 6 ↓
Mid Mid (pH 6-8) 3.34 9.39 -33.72 1 3 1 25 295.491 6 ↓
Mid Mid (pH 6-8) 3.34 11.63 -94.3 2 3 2 26 296.499 6 ↓

Parameters Provided:

ring.id = 115650
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 = 115650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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