UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37100931
37100931
37139259
37139259
37139262
37139262
37141059
37141059
42176851
42176851

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Popular Name: 1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-amine 1-[(2-methylpyrazol-3-yl)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) -0.30 0.8 -48.47 3 4 1 49 195.29 2 ↓

Analogs

37141059
37141059

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Popular Name: 1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidin-4-amine 1-[(2,5-dimethylpyrazol-3-yl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.08 1.44 -48.78 3 4 1 49 209.317 2 ↓

Analogs

37141059
37141059

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Popular Name: 1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-amine 1-[(2-ethylpyrazol-3-yl)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) 0.07 1.77 -48.45 3 4 1 49 209.317 3 ↓

Analogs

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Popular Name: 1-[(2-ethyl-5-methyl-pyrazol-3-yl)methyl]piperidin-4-amine 1-[(2-ethyl-5-methyl-pyrazol-3-y…

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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) 0.29 2.28 -48.84 3 4 1 49 223.344 3 ↓

Analogs

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Popular Name: 2-[1-[(2-methylpyrazol-3-yl)methyl]-4-piperidyl]acetic 2-[1-[(2-methylpyrazol-3-yl)meth…

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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) 0.90 6.16 -67.88 1 5 0 62 237.303 4 ↓

Analogs

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Popular Name: 2-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-piperidyl]acetic 2-[1-[(2,5-dimethylpyrazol-3-yl)…

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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) 1.12 1.17 -68.08 1 5 0 62 251.33 4 ↓

Analogs

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Popular Name: 2-[1-[[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-piperidyl]acetic 2-[1-[[2-ethyl-5-(trifluoromethy…

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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 3.34 -72.56 1 5 0 62 319.327 6 ↓

Analogs

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Popular Name: 2-[1-[(2-ethylpyrazol-3-yl)methyl]-4-piperidyl]acetic 2-[1-[(2-ethylpyrazol-3-yl)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) 1.28 1.37 -66.18 1 5 0 62 251.33 5 ↓

Analogs

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Popular Name: 2-[1-[(2-ethyl-5-methyl-pyrazol-3-yl)methyl]-4-piperidyl]acetic 2-[1-[(2-ethyl-5-methyl-pyrazol-…

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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) 1.50 1.26 -67.65 1 5 0 62 265.357 5 ↓

Analogs

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Popular Name: (3R,4R)-4-methyl-1-[(2-methylpyrazol-3-yl)methyl]piperidin-3-amine (3R,4R)-4-methyl-1-[(2-methylpyr…

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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) 0.17 2.09 -45.41 3 4 1 49 209.317 2 ↓
Mid Mid (pH 6-8) 0.17 1.43 -5.41 2 4 0 47 208.309 2 ↓
Mid Mid (pH 6-8) 0.17 3.74 -38.37 3 4 1 48 209.317 2 ↓

Analogs

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Popular Name: (3R,4S)-4-methyl-1-[(2-methylpyrazol-3-yl)methyl]piperidin-3-amine (3R,4S)-4-methyl-1-[(2-methylpyr…

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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) 0.17 1.36 -49.21 3 4 1 49 209.317 2 ↓
Mid Mid (pH 6-8) 0.17 1.05 -5.27 2 4 0 47 208.309 2 ↓
Mid Mid (pH 6-8) 0.17 3.29 -39.55 3 4 1 48 209.317 2 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]ethanamine 2-[(2R)-1-[(2-methylpyrazol-3-yl…

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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) 0.40 2.01 -51.21 3 4 1 49 223.344 4 ↓
Mid Mid (pH 6-8) 0.40 4.15 -115.7 4 4 2 50 224.352 4 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]ethanamine 2-[(2S)-1-[(2-methylpyrazol-3-yl…

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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) 0.40 2.19 -53.13 3 4 1 49 223.344 4 ↓
Mid Mid (pH 6-8) 0.40 4.33 -117.25 4 4 2 50 224.352 4 ↓

Analogs

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Popular Name: [(2R,6R)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]methanamine [(2R,6R)-6-methyl-1-[(2-methylpy…

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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) 0.46 1.17 -52.58 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.46 3.34 -122.56 4 4 2 50 224.352 3 ↓
Mid Mid (pH 6-8) 0.46 3 -35.81 3 4 1 48 223.344 3 ↓

Analogs

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Popular Name: [(2R,6S)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]methanamine [(2R,6S)-6-methyl-1-[(2-methylpy…

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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) 0.46 2.29 -48.14 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.46 3.49 -32.37 3 4 1 48 223.344 3 ↓
Mid Mid (pH 6-8) 0.46 3.95 -126.24 4 4 2 50 224.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]methanamine [(2S,6R)-6-methyl-1-[(2-methylpy…

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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) 0.46 2.38 -50.41 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.46 3.88 -33.86 3 4 1 48 223.344 3 ↓
Mid Mid (pH 6-8) 0.46 4.25 -127.39 4 4 2 50 224.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]methanamine [(2S,6S)-6-methyl-1-[(2-methylpy…

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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) 0.46 1.69 -49.32 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.46 3.85 -32.96 3 4 1 48 223.344 3 ↓
Mid Mid (pH 6-8) 0.46 3.28 -119.28 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: 2-[(3R)-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]ethanamine 2-[(3R)-1-[(2-methylpyrazol-3-yl…

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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 4.49 -105.73 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) 0.28 2.23 -48.86 3 4 1 49 223.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]ethanamine 2-[(3S)-1-[(2-methylpyrazol-3-yl…

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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 4.31 -105.62 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) 0.28 2.23 -49.01 3 4 1 49 223.344 4 ↓

Analogs

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Popular Name: (1S)-1-[(3R)-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]ethanamine (1S)-1-[(3R)-1-[(2-methylpyrazol…

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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 2.02 -49.24 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.41 4.23 -120.83 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]ethanamine (1R)-1-[(3R)-1-[(2-methylpyrazol…

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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 2.11 -50.08 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.41 4.35 -120.74 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: (1S)-1-[(3S)-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]ethanamine (1S)-1-[(3S)-1-[(2-methylpyrazol…

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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 2.24 -49.55 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.41 4.47 -119.61 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: (1R)-1-[(3S)-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]ethanamine (1R)-1-[(3S)-1-[(2-methylpyrazol…

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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 2.13 -50.45 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.41 4.35 -121.56 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: [(2S,3R)-3-methyl-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]methanamine [(2S,3R)-3-methyl-1-[(2-methylpy…

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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) 0.37 2.38 -55.39 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.37 4.12 -127.88 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: [(2S,3S)-3-methyl-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]methanamine [(2S,3S)-3-methyl-1-[(2-methylpy…

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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) 0.37 2.71 -50.37 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.37 4.52 -129.18 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: [(3R,6R)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]methanamine [(3R,6R)-6-methyl-1-[(2-methylpy…

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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) 0.34 1.76 -47.7 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.34 3.88 -107.1 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: [(3R,6S)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]methanamine [(3R,6S)-6-methyl-1-[(2-methylpy…

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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) 0.34 2.01 -47.16 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.34 4.18 -107.67 4 4 2 50 224.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]methanamine [(3S,6R)-6-methyl-1-[(2-methylpy…

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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) 0.34 2.11 -45.64 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.34 4.3 -105.88 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: [(3S,6S)-6-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-piperidyl]methanamine [(3S,6S)-6-methyl-1-[(2-methylpy…

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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) 0.34 1.87 -45.97 3 4 1 49 223.344 3 ↓
Mid Mid (pH 6-8) 0.34 4 -105.64 4 4 2 50 224.352 3 ↓

Analogs

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Popular Name: 2-[1-[(2-methylpyrazol-3-yl)methyl]-4-piperidyl]ethanamine 2-[1-[(2-methylpyrazol-3-yl)meth…

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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) 0.46 4.34 -102.45 4 4 2 50 224.352 4 ↓
Hi High (pH 8-9.5) 0.46 2.26 -47.81 3 4 1 49 223.344 4 ↓

Analogs

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Popular Name: N-methyl-2-[1-[(2-methylpyrazol-3-yl)methyl]-4-piperidyl]ethanamine N-methyl-2-[1-[(2-methylpyrazol-…

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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) 1.44 6.22 -98.29 3 4 2 39 238.379 5 ↓
Hi High (pH 8-9.5) 1.44 3.99 -43.18 2 4 1 38 237.371 5 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-[(2-methylpyr…

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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) 1.38 3.99 -48.06 2 4 1 38 237.371 5 ↓
Mid Mid (pH 6-8) 1.38 6.15 -113.12 3 4 2 39 238.379 5 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-[(2-methylpyrazol-3-yl)methyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[(2-methylpyr…

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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) 1.38 3.87 -46.54 2 4 1 38 237.371 5 ↓
Mid Mid (pH 6-8) 1.38 6.04 -112.08 3 4 2 39 238.379 5 ↓

Parameters Provided:

ring.id = 99414
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 = 99414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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