UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44568
44568
1558151
1558151
3875392
3875392
3875393
3875393
5369729
5369729

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Popular Name: (+)-Tetrabenazine (+)-Tetrabenazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 4.47 0.51 Binding ≤ 1μM
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 4.47 0.51 Binding ≤ 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) 2.86 2.32 -50.38 1 4 1 39 318.437 4 ↓

Analogs

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Popular Name: dimethyl 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) 2.12 9.56 -19.42 0 13 0 168 526.502 8 ↓
Lo Low (pH 4.5-6) 2.12 11.47 -48.12 1 13 1 169 527.51 8 ↓

Analogs

44456390
44456390
4866524
4866524

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Popular Name: 1-[2-oxo-2-(4-oxo-1-piperidyl)ethyl]pyrrolidine-2,5-dione 1-[2-oxo-2-(4-oxo-1-piperidyl)et…

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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) -1.69 3.58 -17.13 0 6 0 75 238.243 2 ↓

Analogs

19506286
19506286

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Popular Name: 1-[(5-bromo-3-pyridyl)sulfonyl]piperidin-4-one 1-[(5-bromo-3-pyridyl)sulfonyl]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) 0.71 2.41 -10.69 0 5 0 67 319.18 2 ↓

Analogs

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Popular Name: 3-nitro-1-[2-oxo-2-(4-oxo-1-piperidyl)ethyl]pyridin-2-one 3-nitro-1-[2-oxo-2-(4-oxo-1-pipe…

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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) -0.84 6.76 -32.63 0 8 0 105 279.252 3 ↓

Analogs

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Popular Name: 1-[2-(N-ethyl-3-methyl-anilino)acetyl]piperidin-4-one 1-[2-(N-ethyl-3-methyl-anilino)a…

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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) 1.76 8.36 -12.57 0 4 0 41 274.364 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-one (3R)-3-methyl-1-[(3-methyl-1,2,4…

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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) -0.13 3.88 -50.71 1 5 1 60 210.257 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-one (3S)-3-methyl-1-[(3-methyl-1,2,4…

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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) -0.13 3.53 -50.49 1 5 1 60 210.257 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-one (3R)-3-methyl-1-[(3-methylisoxaz…

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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) 0.73 5.82 -50.84 1 4 1 48 209.269 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-one (3S)-3-methyl-1-[(3-methylisoxaz…

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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) 0.73 5.89 -51.58 1 4 1 48 209.269 2 ↓

Analogs

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Popular Name: 1-[(4-ethylcyclohexyl)methyl]piperidin-4-one 1-[(4-ethylcyclohexyl)methyl]pip…

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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) 2.66 9.05 -43.8 1 2 1 22 224.368 3 ↓
Hi High (pH 8-9.5) 2.66 7.19 -3.8 0 2 0 20 223.36 3 ↓

Analogs

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Popular Name: (3R)-1-[(4-ethylcyclohexyl)methyl]-3-methyl-piperidin-4-one (3R)-1-[(4-ethylcyclohexyl)methy…

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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 9.68 -44.12 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.14 7.78 -3.54 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (3S)-1-[(4-ethylcyclohexyl)methyl]-3-methyl-piperidin-4-one (3S)-1-[(4-ethylcyclohexyl)methy…

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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 9.69 -44.07 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.14 7.83 -3.61 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-one (2S)-2-methyl-1-[(3-methyl-1,2,4…

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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) -0.28 3.38 -46.11 1 5 1 60 210.257 2 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-one (2R)-2-methyl-1-[(3-methyl-1,2,4…

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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) -0.28 3.73 -46.13 1 5 1 60 210.257 2 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-one (2S)-2-methyl-1-[(3-methylisoxaz…

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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 5.74 -47.07 1 4 1 48 209.269 2 ↓

Analogs

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Popular Name: 1-[2-[3-methoxypropyl(methyl)amino]acetyl]piperidin-4-one 1-[2-[3-methoxypropyl(methyl)ami…

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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) -0.48 4.76 -49.03 1 5 1 51 243.327 6 ↓
Hi High (pH 8-9.5) -0.48 2.49 -12.33 0 5 0 50 242.319 6 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-one (2R)-2-methyl-1-[(3-methylisoxaz…

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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 5.67 -47.17 1 4 1 48 209.269 2 ↓

Analogs

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Popular Name: (2S)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-piperidin-4-one (2S)-1-[(4-ethylcyclohexyl)methy…

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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) 2.99 9.54 -41.08 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 2.99 7.69 -3.75 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (2R)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-piperidin-4-one (2R)-1-[(4-ethylcyclohexyl)methy…

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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) 2.99 8.84 -42.64 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 2.99 7.7 -3.73 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: 1-pyridazin-3-ylpiperidin-4-one 1-pyridazin-3-ylpiperidin-4-one

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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) 0.01 4.32 -10.61 0 4 0 46 177.207 1 ↓

Analogs

32195815
32195815
19723253
19723253

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Popular Name: 3,7-ditert-butyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one 3,7-ditert-butyl-1,5-dimethyl-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) 2.87 9.51 -29.2 1 3 1 25 281.464 2 ↓
Hi High (pH 8-9.5) 2.87 7.64 -3.65 0 3 0 24 280.456 2 ↓

Analogs

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Popular Name: (3R)-3-[(2-fluorophenyl)methyl]piperidin-4-one (3R)-3-[(2-fluorophenyl)methyl]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) 1.34 5.94 -47.55 2 2 1 34 208.256 2 ↓
Hi High (pH 8-9.5) 1.34 4.62 -4.49 1 2 0 29 207.248 2 ↓

Analogs

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Popular Name: (3S)-3-[(2-fluorophenyl)methyl]piperidin-4-one (3S)-3-[(2-fluorophenyl)methyl]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) 1.34 5.87 -49.4 2 2 1 34 208.256 2 ↓
Hi High (pH 8-9.5) 1.34 4.53 -6.69 1 2 0 29 207.248 2 ↓

Analogs

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Popular Name: 5-chloro-2-(4-oxo-1-piperidyl)benzonitrile 5-chloro-2-(4-oxo-1-piperidyl)be…

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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) 1.97 7.57 -9.67 0 3 0 44 234.686 1 ↓

Analogs

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Popular Name: 1-[2-(3-methyl-2-oxo-imidazolidin-1-yl)acetyl]piperidin-4-one 1-[2-(3-methyl-2-oxo-imidazolidi…

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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) -0.98 4.12 -20.2 0 6 0 61 239.275 2 ↓

Analogs

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Popular Name: 1-(5-oxo-1-phenyl-4H-1,2,4-triazole-3-carbonyl)piperidin-4-one 1-(5-oxo-1-phenyl-4H-1,2,4-triaz…

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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) -0.05 4.23 -44.65 0 7 -1 91 285.283 2 ↓
Mid Mid (pH 6-8) -0.51 5.4 -11.35 1 7 0 88 286.291 2 ↓

Analogs

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Popular Name: 1-(2-ethyl-3-methyl-imidazo[1,2-a]pyridine-6-carbonyl)piperidin-4-one 1-(2-ethyl-3-methyl-imidazo[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) 0.81 8.07 -13.14 0 5 0 55 285.347 2 ↓
Mid Mid (pH 6-8) 0.81 8.53 -35.76 1 5 1 56 286.355 2 ↓

Analogs

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Popular Name: 1-(2-methylimidazo[1,2-a]pyridine-7-carbonyl)piperidin-4-one 1-(2-methylimidazo[1,2-a]pyridin…

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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) 0.01 6.87 -14.07 0 5 0 55 257.293 1 ↓
Mid Mid (pH 6-8) 0.01 7.32 -38.03 1 5 1 56 258.301 1 ↓

Analogs

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Popular Name: 1-(2-imidazo[1,2-a]pyridin-2-ylacetyl)piperidin-4-one 1-(2-imidazo[1,2-a]pyridin-2-yla…

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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) 0.64 7.18 -20.63 0 5 0 55 257.293 2 ↓
Mid Mid (pH 6-8) 0.64 7.47 -38.2 1 5 1 56 258.301 2 ↓

Analogs

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Popular Name: 1-[2-(7-methylimidazo[1,2-a]pyridin-2-yl)acetyl]piperidin-4-one 1-[2-(7-methylimidazo[1,2-a]pyri…

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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) 1.04 7.84 -20.65 0 5 0 55 271.32 2 ↓
Mid Mid (pH 6-8) 1.04 8.13 -37.5 1 5 1 56 272.328 2 ↓

Analogs

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Popular Name: 1-(4-methylsulfonylbutanoyl)piperidin-4-one 1-(4-methylsulfonylbutanoyl)pipe…

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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) -0.82 1.92 -25.33 0 5 0 72 247.316 4 ↓

Analogs

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Popular Name: 1-(4-methylsulfanylbutanoyl)piperidin-4-one 1-(4-methylsulfanylbutanoyl)pipe…

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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 5.59 -13.02 0 3 0 37 215.318 4 ↓

Analogs

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Popular Name: 1-(2-allylsulfonylacetyl)piperidin-4-one 1-(2-allylsulfonylacetyl)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) -0.72 2.14 -26.85 0 5 0 72 245.3 4 ↓

Analogs

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Popular Name: 1-(2-allylsulfanylacetyl)piperidin-4-one 1-(2-allylsulfanylacetyl)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) 0.41 5.52 -12.3 0 3 0 37 213.302 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-allylsulfonylpropanoyl]piperidin-4-one 1-[(2S)-2-allylsulfonylpropanoyl…

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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) -0.36 2.73 -25.57 0 5 0 72 259.327 4 ↓

Analogs

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Popular Name: 1-[(2R)-2-allylsulfonylpropanoyl]piperidin-4-one 1-[(2R)-2-allylsulfonylpropanoyl…

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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) -0.36 3.03 -24.85 0 5 0 72 259.327 4 ↓

Analogs

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Popular Name: 1-[3-oxo-3-(4-oxo-1-piperidyl)propyl]pyrrole-2-carbaldehyde 1-[3-oxo-3-(4-oxo-1-piperidyl)pr…

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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) 0.14 5.96 -14.72 0 5 0 59 248.282 4 ↓

Analogs

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Popular Name: 1-(2,2-dimethyl-3-phenyl-propanoyl)piperidin-4-one 1-(2,2-dimethyl-3-phenyl-propano…

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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) 2.20 7.57 -9.3 0 3 0 37 259.349 3 ↓

Analogs

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Popular Name: 3-[(3S)-3-(4-oxopiperidine-1-carbonyl)-1-piperidyl]propanenitrile 3-[(3S)-3-(4-oxopiperidine-1-car…

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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) -0.50 6.98 -66.86 1 5 1 66 264.349 3 ↓
Mid Mid (pH 6-8) -0.50 4.74 -14.95 0 5 0 64 263.341 3 ↓

Analogs

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Popular Name: 3-[(3R)-3-(4-oxopiperidine-1-carbonyl)-1-piperidyl]propanenitrile 3-[(3R)-3-(4-oxopiperidine-1-car…

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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) -0.50 6.97 -61.37 1 5 1 66 264.349 3 ↓
Mid Mid (pH 6-8) -0.50 4.73 -15.11 0 5 0 64 263.341 3 ↓

Analogs

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Popular Name: 3,4-dimethyl-5-(4-oxopiperidine-1-carbonyl)thiazol-2-one 3,4-dimethyl-5-(4-oxopiperidine-…

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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) -0.15 3.83 -10.64 0 5 0 59 254.311 1 ↓

Analogs

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Popular Name: 4-methyl-5-(4-oxopiperidine-1-carbonyl)-3H-thiazol-2-one 4-methyl-5-(4-oxopiperidine-1-ca…

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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) -0.21 2.09 -10.24 1 5 0 70 240.284 1 ↓

Analogs

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Popular Name: N-[4-(4-oxopiperidine-1-carbonyl)-2-pyridyl]acetamide N-[4-(4-oxopiperidine-1-carbonyl…

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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) -1.25 4.14 -18.24 1 6 0 79 261.281 2 ↓

Analogs

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Popular Name: 1-[2-(3-chlorophenyl)acetyl]piperidin-4-one 1-[2-(3-chlorophenyl)acetyl]pipe…

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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) 1.69 7.08 -12.42 0 3 0 37 251.713 2 ↓

Analogs

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Popular Name: 1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-one 1-[(2,4,6-trimethylphenyl)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) 2.52 6.64 -5.43 0 2 0 20 231.339 2 ↓
Mid Mid (pH 6-8) 2.52 8.84 -43.7 1 2 1 22 232.347 2 ↓

Analogs

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Popular Name: (2R)-3-methyl-2-(4-oxo-1-piperidyl)butanoic (2R)-3-methyl-2-(4-oxo-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) -1.19 1.32 -40.71 1 4 0 62 199.25 3 ↓

Analogs

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Popular Name: (2S)-3-methyl-2-(4-oxo-1-piperidyl)butanoic (2S)-3-methyl-2-(4-oxo-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) -1.19 1.51 -39.36 1 4 0 62 199.25 3 ↓

Analogs

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Popular Name: 5-[(1R)-1-(2,2,6,6-tetramethyl-4-oxo-1-piperidyl)ethyl]furan-2-carboxylic 5-[(1R)-1-(2,2,6,6-tetramethyl-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) 2.56 2.15 -78.92 1 5 0 75 293.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-(2,2,6,6-tetramethyl-4-oxo-1-piperidyl)ethyl]furan-2-carboxylic 5-[(1S)-1-(2,2,6,6-tetramethyl-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) 2.56 2.59 -56.11 1 5 0 75 293.363 3 ↓

Parameters Provided:

ring.id = 492
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 = 492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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