UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

68058
68058

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Popular Name: 1-[2-[(2R)-1-methyl-2-piperidyl]ethyl]piperidin-4-amine 1-[2-[(2R)-1-methyl-2-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) 0.80 3.96 -83.96 4 3 2 35 227.396 3 ↓
Lo Low (pH 4.5-6) 0.80 6.2 -181.08 5 3 3 37 228.404 3 ↓

Analogs

68058
68058

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Popular Name: 1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperidin-4-amine 1-[2-[(2S)-1-methyl-2-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) 0.80 3.97 -84.21 4 3 2 35 227.396 3 ↓
Lo Low (pH 4.5-6) 0.80 6.22 -181.19 5 3 3 37 228.404 3 ↓

Analogs

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Popular Name: 4-methyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperidine-4-carboxylic 4-methyl-1-[2-[(2S)-1-methyl-2-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) 1.80 9.8 -113.2 2 4 1 49 269.409 4 ↓
Mid Mid (pH 6-8) 1.80 7.48 -58.78 1 4 0 48 268.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[2-[(2R)-1-methyl-2-piperidyl]ethyl]piperidine-4-carboxylic 4-methyl-1-[2-[(2R)-1-methyl-2-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) 1.80 9.77 -113 2 4 1 49 269.409 4 ↓
Mid Mid (pH 6-8) 1.80 7.49 -58.81 1 4 0 48 268.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperidine-4-carboxylic 4-ethyl-1-[2-[(2S)-1-methyl-2-pi…

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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) 2.14 10.25 -112.63 2 4 1 49 283.436 5 ↓
Mid Mid (pH 6-8) 2.14 7.97 -58.18 1 4 0 48 282.428 5 ↓

Analogs

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Popular Name: 4-ethyl-1-[2-[(2R)-1-methyl-2-piperidyl]ethyl]piperidine-4-carboxylic 4-ethyl-1-[2-[(2R)-1-methyl-2-pi…

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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) 2.14 10.26 -112.83 2 4 1 49 283.436 5 ↓
Mid Mid (pH 6-8) 2.14 7.98 -58.17 1 4 0 48 282.428 5 ↓

Analogs

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Popular Name: 1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]-4-propyl-piperidine-4-carboxylic 1-[2-[(2S)-1-methyl-2-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) 2.69 11.02 -89.74 2 4 1 49 297.463 6 ↓
Mid Mid (pH 6-8) 2.69 8.71 -42 1 4 0 48 296.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R)-1-methyl-2-piperidyl]ethyl]-4-propyl-piperidine-4-carboxylic 1-[2-[(2R)-1-methyl-2-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) 2.69 11 -91.96 2 4 1 49 297.463 6 ↓
Mid Mid (pH 6-8) 2.69 8.72 -42.11 1 4 0 48 296.455 6 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperidine-3-carboxylic (3S)-3-methyl-1-[2-[(2S)-1-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) 1.80 9.97 -104.88 2 4 1 49 269.409 4 ↓
Mid Mid (pH 6-8) 1.80 8.09 -68.32 1 4 0 48 268.401 4 ↓
Mid Mid (pH 6-8) 1.80 7.68 -49.54 1 4 0 48 268.401 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperidine-3-carboxylic (3R)-3-methyl-1-[2-[(2S)-1-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) 1.80 9.96 -104.69 2 4 1 49 269.409 4 ↓
Mid Mid (pH 6-8) 1.80 7.64 -49.17 1 4 0 48 268.401 4 ↓
Mid Mid (pH 6-8) 1.80 8.08 -68.75 1 4 0 48 268.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[2-[(2S)-1-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) 2.14 10.43 -104.35 2 4 1 49 283.436 5 ↓
Hi High (pH 8-9.5) 2.14 8.58 -67.44 1 4 0 48 282.428 5 ↓
Mid Mid (pH 6-8) 2.14 8.16 -48.64 1 4 0 48 282.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[2-[(2S)-1-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) 2.14 10.56 -79.17 2 4 1 49 283.436 5 ↓
Hi High (pH 8-9.5) 2.14 8.9 -56.65 1 4 0 48 282.428 5 ↓
Mid Mid (pH 6-8) 2.14 8.28 -36.51 1 4 0 48 282.428 5 ↓

Analogs

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Popular Name: (3S)-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[2-[(2S)-1-methyl-2-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) 2.69 11.2 -104.87 2 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 2.69 9.34 -68.24 1 4 0 48 296.455 6 ↓
Mid Mid (pH 6-8) 2.69 8.93 -48.84 1 4 0 48 296.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[2-[(2S)-1-methyl-2-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) 2.69 11.33 -78.94 2 4 1 49 297.463 6 ↓
Hi High (pH 8-9.5) 2.69 9.66 -56.81 1 4 0 48 296.455 6 ↓
Mid Mid (pH 6-8) 2.69 9.04 -36.44 1 4 0 48 296.455 6 ↓

Analogs

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Popular Name: 4-ethyl-4-methyl-1-[2-[(2S)-2-piperidyl]ethyl]piperidine 4-ethyl-4-methyl-1-[2-[(2S)-2-pi…

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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) 3.19 8.52 -107.77 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.19 7.26 -34.15 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.19 6.29 -35.24 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-4-methyl-1-[2-[(2R)-2-piperidyl]ethyl]piperidine 4-ethyl-4-methyl-1-[2-[(2R)-2-pi…

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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) 3.19 8.52 -107.65 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.19 7.41 -32.24 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.19 6.29 -34.74 2 2 1 20 239.427 4 ↓

Analogs

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Popular Name: 4,4-diethyl-1-[2-[(2S)-2-piperidyl]ethyl]piperidine 4,4-diethyl-1-[2-[(2S)-2-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) 3.52 8.99 -108.69 3 2 2 21 254.462 5 ↓
Hi High (pH 8-9.5) 3.52 7.73 -34.86 2 2 1 16 253.454 5 ↓
Mid Mid (pH 6-8) 3.52 6.76 -34.62 2 2 1 20 253.454 5 ↓

Analogs

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Popular Name: 4,4-diethyl-1-[2-[(2R)-2-piperidyl]ethyl]piperidine 4,4-diethyl-1-[2-[(2R)-2-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) 3.52 8.99 -109.12 3 2 2 21 254.462 5 ↓
Hi High (pH 8-9.5) 3.52 7.88 -32.87 2 2 1 16 253.454 5 ↓
Mid Mid (pH 6-8) 3.52 6.76 -35.25 2 2 1 20 253.454 5 ↓

Analogs

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Popular Name: 3,3-dimethyl-1-[2-[(2S)-2-piperidyl]ethyl]piperidine 3,3-dimethyl-1-[2-[(2S)-2-piperi…

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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) 2.86 8.23 -105.69 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.86 6.96 -32.65 2 2 1 16 225.4 3 ↓
Hi High (pH 8-9.5) 2.86 6.37 -34.94 2 2 1 20 225.4 3 ↓

Analogs

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Popular Name: 3,3-dimethyl-1-[2-[(2R)-2-piperidyl]ethyl]piperidine 3,3-dimethyl-1-[2-[(2R)-2-piperi…

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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) 2.86 8.23 -105.69 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.86 7.11 -30.67 2 2 1 16 225.4 3 ↓
Hi High (pH 8-9.5) 2.86 6.37 -34.97 2 2 1 20 225.4 3 ↓

Analogs

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Popular Name: 2-[1-[2-[(2R)-1-methyl-2-piperidyl]ethyl]-4-piperidyl]ethanamine 2-[1-[2-[(2R)-1-methyl-2-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) 1.57 7.6 -165.87 5 3 3 37 256.458 5 ↓
Mid Mid (pH 6-8) 1.57 5.3 -94.9 4 3 2 35 255.45 5 ↓
Mid Mid (pH 6-8) 1.57 5.35 -81.62 4 3 2 35 255.45 5 ↓

Analogs

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Popular Name: 2-[1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]-4-piperidyl]ethanamine 2-[1-[2-[(2S)-1-methyl-2-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) 1.57 7.6 -165.86 5 3 3 37 256.458 5 ↓
Mid Mid (pH 6-8) 1.57 5.29 -94.9 4 3 2 35 255.45 5 ↓
Mid Mid (pH 6-8) 1.57 5.35 -81.63 4 3 2 35 255.45 5 ↓

Analogs

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Popular Name: N-methyl-2-[1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]-4-piperidyl]ethanamine N-methyl-2-[1-[2-[(2S)-1-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) 2.55 9.48 -162.4 4 3 3 25 270.485 6 ↓
Mid Mid (pH 6-8) 2.55 7.16 -90.98 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.55 7.23 -77.28 3 3 2 24 269.477 6 ↓

Analogs

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Popular Name: N-methyl-2-[1-[2-[(2R)-1-methyl-2-piperidyl]ethyl]-4-piperidyl]ethanamine N-methyl-2-[1-[2-[(2R)-1-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) 2.55 9.46 -162.51 4 3 3 25 270.485 6 ↓
Mid Mid (pH 6-8) 2.55 7.18 -91.02 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.55 7.22 -77.18 3 3 2 24 269.477 6 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-[2-[(2S)-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) 2.49 7.54 -91.9 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.49 9.28 -183.25 4 3 3 25 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[2-[(2S)-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) 2.49 7.14 -85.14 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.49 9.29 -181.97 4 3 3 25 270.485 6 ↓

Analogs

42446895
42446895
49752910
49752910
4312807
4312807

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Popular Name: 4-ethyl-1-[2-[(2S)-2-piperidyl]ethyl]piperidine 4-ethyl-1-[2-[(2S)-2-piperidyl]e…

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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) 3.13 8.4 -106.19 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 3.13 7.14 -33.78 2 2 1 16 225.4 4 ↓

Analogs

49752910
49752910
42446893
42446893
4312807
4312807

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Popular Name: 4-ethyl-1-[2-[(2R)-2-piperidyl]ethyl]piperidine 4-ethyl-1-[2-[(2R)-2-piperidyl]e…

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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) 3.13 8.4 -106.19 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 3.13 7.29 -31.87 2 2 1 16 225.4 4 ↓

Parameters Provided:

ring.id = 110237
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 = 110237 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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