UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-(3,4-dichlorophenyl)-2-(1-piperidyl)pentan-1-one (2R)-1-(3,4-dichlorophenyl)-2-(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2350 0.39 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 144 0.48 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 2460 0.39 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.43 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 666 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 144 0.48 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 144 0.48 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2350 0.39 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2460 0.39 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 666 0.43 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 800 0.43 Functional ≤ 10μM

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) 5.11 11.25 -35.15 1 2 1 22 315.264 5 ↓

Analogs

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Popular Name: (2S)-1-(3,4-dichlorophenyl)-2-(1-piperidyl)pentan-1-one (2S)-1-(3,4-dichlorophenyl)-2-(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2350 0.39 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 144 0.48 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 2460 0.39 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.43 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 666 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 144 0.48 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 144 0.48 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2350 0.39 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2460 0.39 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 666 0.43 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 800 0.43 Functional ≤ 10μM

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) 5.11 11.03 -35.08 1 2 1 22 315.264 5 ↓

Analogs

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Popular Name: 2-(4-tert-butyl-1-piperidyl)-1-(3,4-dimethylphenyl)ethanone 2-(4-tert-butyl-1-piperidyl)-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) 4.79 11.58 -39.97 1 2 1 22 288.455 4 ↓
Mid Mid (pH 6-8) 4.79 9.37 -6.51 0 2 0 20 287.447 4 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-4-methyl-1-piperidyl)-1-phenyl-propan-1-one (2S)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.72 10.07 -34.95 1 2 1 22 260.401 4 ↓
Mid Mid (pH 6-8) 3.72 7.7 -6.29 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: (2R)-2-(4-ethyl-4-methyl-1-piperidyl)-1-phenyl-propan-1-one (2R)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.72 10.1 -35.02 1 2 1 22 260.401 4 ↓
Mid Mid (pH 6-8) 3.72 8.01 -6.74 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: 1-(3-chloro-4-methoxy-phenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(3-chloro-4-methoxy-phenyl)-2-…

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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) 4.05 9.6 -46.64 1 3 1 31 310.845 5 ↓
Mid Mid (pH 6-8) 4.05 7.41 -9.6 0 3 0 30 309.837 5 ↓

Analogs

10495642
10495642

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Popular Name: 4-[2-(4-ethyl-4-methyl-1-piperidyl)acetyl]benzonitrile 4-[2-(4-ethyl-4-methyl-1-piperid…

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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) 3.14 10.12 -48.72 1 3 1 45 271.384 4 ↓
Mid Mid (pH 6-8) 3.14 7.94 -8.87 0 3 0 44 270.376 4 ↓

Analogs

42447140
42447140

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-hydroxyphenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 2.91 6.9 -42.41 2 3 1 42 262.373 4 ↓
Hi High (pH 8-9.5) 2.91 5.49 -42.57 0 3 -1 43 260.357 4 ↓
Mid Mid (pH 6-8) 2.91 4.71 -7.86 1 3 0 41 261.365 4 ↓

Analogs

42447142
42447142

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(3-fluorophenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.52 9.79 -45.02 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.52 7.61 -8.74 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(3-fluoro-4-methoxy-phenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.53 9.12 -48.8 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 3.53 6.94 -11.03 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: 1-(2,4-difluorophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(2,4-difluorophenyl)-2-(4-ethy…

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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) 3.64 9.87 -47.2 1 2 1 22 282.354 4 ↓
Mid Mid (pH 6-8) 3.64 7.69 -9.7 0 2 0 20 281.346 4 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-methoxyphenyl)propan-1-one (2S)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.77 9.38 -36.39 1 3 1 31 290.427 5 ↓
Mid Mid (pH 6-8) 3.77 7.02 -6.63 0 3 0 30 289.419 5 ↓

Analogs

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Popular Name: (2R)-2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-methoxyphenyl)propan-1-one (2R)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.77 9.41 -36.49 1 3 1 31 290.427 5 ↓
Mid Mid (pH 6-8) 3.77 7.26 -6.86 0 3 0 30 289.419 5 ↓

Analogs

42447146
42447146

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Popular Name: 1-(2-bromophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(2-bromophenyl)-2-(4-ethyl-4-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) 4.15 10.35 -41.43 1 2 1 22 325.27 4 ↓
Mid Mid (pH 6-8) 4.15 8.17 -7.68 0 2 0 20 324.262 4 ↓

Analogs

42447088
42447088
34989721
34989721
34989722
34989722

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(p-tolyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.83 10.4 -39.25 1 2 1 22 260.401 4 ↓
Mid Mid (pH 6-8) 3.83 8.22 -6.61 0 2 0 20 259.393 4 ↓

Analogs

10495638
10495638

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-methoxyphenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.44 9.04 -40.96 1 3 1 31 276.4 5 ↓
Mid Mid (pH 6-8) 3.44 6.86 -7.14 0 3 0 30 275.392 5 ↓

Analogs

42447098
42447098

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-phenyl-ethanone 2-(4-ethyl-4-methyl-1-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) 3.39 9.72 -39.28 1 2 1 22 246.374 4 ↓
Mid Mid (pH 6-8) 3.39 7.54 -6.69 0 2 0 20 245.366 4 ↓

Analogs

42447153
42447153
34989717
34989717

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(2-fluorophenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.50 9.8 -43.48 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.50 7.62 -10.66 0 2 0 20 263.356 4 ↓

Analogs

34989709
34989709

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-fluorophenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.55 9.79 -43.35 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.55 7.61 -6.43 0 2 0 20 263.356 4 ↓

Analogs

34989731
34989731

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Popular Name: 1-(2,5-difluorophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(2,5-difluorophenyl)-2-(4-ethy…

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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) 3.64 9.87 -42.27 1 2 1 22 282.354 4 ↓
Mid Mid (pH 6-8) 3.64 7.69 -7.88 0 2 0 20 281.346 4 ↓

Analogs

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-methylsulfanylphenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.82 10.75 -40.99 1 2 1 22 292.468 5 ↓
Mid Mid (pH 6-8) 3.82 8.55 -6.6 0 2 0 20 291.46 5 ↓

Analogs

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Popular Name: (2S)-1-(3,4-difluorophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)propan-1-one (2S)-1-(3,4-difluorophenyl)-2-(4…

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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) 3.97 10.19 -44.1 1 2 1 22 296.381 4 ↓
Mid Mid (pH 6-8) 3.97 8.03 -8.31 0 2 0 20 295.373 4 ↓

Analogs

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Popular Name: (2R)-1-(3,4-difluorophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)propan-1-one (2R)-1-(3,4-difluorophenyl)-2-(4…

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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) 3.97 10.22 -44.23 1 2 1 22 296.381 4 ↓
Mid Mid (pH 6-8) 3.97 8.08 -8.34 0 2 0 20 295.373 4 ↓

Analogs

34989718
34989718

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(2-methoxyphenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.39 10.19 -40.14 1 3 1 31 276.4 5 ↓
Mid Mid (pH 6-8) 3.39 8.02 -9.55 0 3 0 30 275.392 5 ↓

Analogs

34989719
34989719

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(3-methoxyphenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.42 9.02 -42.97 1 3 1 31 276.4 5 ↓
Mid Mid (pH 6-8) 3.42 6.84 -9.48 0 3 0 30 275.392 5 ↓

Analogs

42447080
42447080

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Popular Name: 1-(2-chlorophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(2-chlorophenyl)-2-(4-ethyl-4-…

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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) 4.02 10.24 -41.73 1 2 1 22 280.819 4 ↓
Mid Mid (pH 6-8) 4.02 8.05 -8.13 0 2 0 20 279.811 4 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-fluorophenyl)propan-1-one (2S)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.88 10.13 -38.37 1 2 1 22 278.391 4 ↓
Mid Mid (pH 6-8) 3.88 7.78 -5.83 0 2 0 20 277.383 4 ↓

Analogs

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Popular Name: (2R)-2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-fluorophenyl)propan-1-one (2R)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.88 10.17 -38.44 1 2 1 22 278.391 4 ↓
Mid Mid (pH 6-8) 3.88 8.03 -5.94 0 2 0 20 277.383 4 ↓

Analogs

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Popular Name: 1-(3,4-difluorophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(3,4-difluorophenyl)-2-(4-ethy…

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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) 3.64 9.85 -49.74 1 2 1 22 282.354 4 ↓
Mid Mid (pH 6-8) 3.64 7.66 -9.14 0 2 0 20 281.346 4 ↓

Analogs

34989711
34989711

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(4-nitrophenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.35 10.44 -52.34 1 5 1 67 291.371 5 ↓
Mid Mid (pH 6-8) 3.35 8.26 -9.19 0 5 0 66 290.363 5 ↓

Analogs

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Popular Name: 1-(2,6-difluorophenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(2,6-difluorophenyl)-2-(4-ethy…

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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) 3.62 9.76 -34.19 1 2 1 22 282.354 4 ↓
Mid Mid (pH 6-8) 3.62 7.58 -8.64 0 2 0 20 281.346 4 ↓

Analogs

34989730
34989730

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Popular Name: 1-(2,4-dihydroxyphenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(2,4-dihydroxyphenyl)-2-(4-eth…

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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) 2.82 5.35 -44.31 3 4 1 62 278.372 4 ↓
Hi High (pH 8-9.5) 2.82 4.19 -53.95 1 4 -1 64 276.356 4 ↓
Hi High (pH 8-9.5) 2.82 3.95 -43.72 1 4 -1 64 276.356 4 ↓

Analogs

34989732
34989732

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanone 1-(3,4-dihydroxyphenyl)-2-(4-eth…

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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) 2.42 4.83 -46.77 3 4 1 62 278.372 4 ↓
Hi High (pH 8-9.5) 2.42 3.58 -44.35 1 4 -1 64 276.356 4 ↓
Mid Mid (pH 6-8) 2.42 2.65 -10.99 2 4 0 61 277.364 4 ↓

Analogs

42447112
42447112

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(o-tolyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.79 10.41 -39.04 1 2 1 22 260.401 4 ↓
Mid Mid (pH 6-8) 3.79 8.21 -5.71 0 2 0 20 259.393 4 ↓

Analogs

42447114
42447114

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(m-tolyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.81 10.39 -39.43 1 2 1 22 260.401 4 ↓
Mid Mid (pH 6-8) 3.81 8.21 -6.7 0 2 0 20 259.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(5-fluoro-2-hydroxy-phenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.47 8.24 -41.04 2 3 1 42 280.363 4 ↓
Hi High (pH 8-9.5) 3.47 7.07 -46.12 0 3 -1 43 278.347 4 ↓
Mid Mid (pH 6-8) 3.47 9.24 -49.92 1 3 0 45 279.355 4 ↓

Analogs

34989715
34989715

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Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(3-nitrophenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.32 10.43 -55.5 1 5 1 67 291.371 5 ↓
Mid Mid (pH 6-8) 3.32 8.25 -14.2 0 5 0 66 290.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethyl-4-methyl-1-piperidyl)-1-(2-methoxy-4-methyl-phenyl)ethanone 2-(4-ethyl-4-methyl-1-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) 3.82 10.85 -40.05 1 3 1 31 290.427 5 ↓
Mid Mid (pH 6-8) 3.82 8.67 -9.48 0 3 0 30 289.419 5 ↓

Analogs

10495642
10495642

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4,4-diethyl-1-piperidyl)acetyl]benzonitrile 4-[2-(4,4-diethyl-1-piperidyl)ac…

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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) 3.48 10.59 -49.22 1 3 1 45 285.411 5 ↓
Mid Mid (pH 6-8) 3.48 8.41 -8.72 0 3 0 44 284.403 5 ↓

Analogs

42447140
42447140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(4-hydroxyphenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(4…

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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) 3.24 7.37 -42.91 2 3 1 42 276.4 5 ↓
Hi High (pH 8-9.5) 3.24 5.96 -42.51 0 3 -1 43 274.384 5 ↓
Mid Mid (pH 6-8) 3.24 5.18 -7.78 1 3 0 41 275.392 5 ↓

Analogs

42447142
42447142

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(3-fluorophenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(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) 3.86 10.26 -45.62 1 2 1 22 278.391 5 ↓
Mid Mid (pH 6-8) 3.86 8.08 -8.58 0 2 0 20 277.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(2,4-difluorophenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(2…

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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) 3.98 10.34 -47.74 1 2 1 22 296.381 5 ↓
Mid Mid (pH 6-8) 3.98 8.16 -9.59 0 2 0 20 295.373 5 ↓

Analogs

42447098
42447098

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-phenyl-ethanone 2-(4,4-diethyl-1-piperidyl)-1-ph…

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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) 3.72 10.19 -39.81 1 2 1 22 260.401 5 ↓
Mid Mid (pH 6-8) 3.72 8.01 -6.5 0 2 0 20 259.393 5 ↓

Analogs

42447153
42447153
34989717
34989717

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(2-fluorophenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(2…

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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) 3.84 10.27 -44.02 1 2 1 22 278.391 5 ↓
Mid Mid (pH 6-8) 3.84 8.09 -10.5 0 2 0 20 277.383 5 ↓

Analogs

34989709
34989709

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(4-fluorophenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(4…

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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) 3.88 10.26 -43.81 1 2 1 22 278.391 5 ↓
Mid Mid (pH 6-8) 3.88 8.08 -6.3 0 2 0 20 277.383 5 ↓

Analogs

34989731
34989731

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(2,5-difluorophenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(2…

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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) 3.98 10.34 -42.79 1 2 1 22 296.381 5 ↓
Mid Mid (pH 6-8) 3.98 8.16 -7.69 0 2 0 20 295.373 5 ↓

Analogs

34989718
34989718

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Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(2-methoxyphenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(2…

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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) 3.73 10.66 -40.63 1 3 1 31 290.427 6 ↓
Mid Mid (pH 6-8) 3.73 8.49 -9.46 0 3 0 30 289.419 6 ↓

Analogs

34989719
34989719

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(3-methoxyphenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(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) 3.75 9.49 -43.5 1 3 1 31 290.427 6 ↓
Mid Mid (pH 6-8) 3.75 7.31 -9.26 0 3 0 30 289.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(2,6-difluorophenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(2…

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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) 3.95 10.23 -34.63 1 2 1 22 296.381 5 ↓
Mid Mid (pH 6-8) 3.95 8.05 -8.57 0 2 0 20 295.373 5 ↓

Analogs

34989730
34989730

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,4-diethyl-1-piperidyl)-1-(2,4-dihydroxyphenyl)ethanone 2-(4,4-diethyl-1-piperidyl)-1-(2…

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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) 3.16 5.82 -44.83 3 4 1 62 292.399 5 ↓
Hi High (pH 8-9.5) 3.16 4.66 -53.9 1 4 -1 64 290.383 5 ↓
Hi High (pH 8-9.5) 3.16 4.42 -43.7 1 4 -1 64 290.383 5 ↓

Parameters Provided:

ring.id = 6166
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 = 6166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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