UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]-N-methyl-methanamine 1-[(3S)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.53 3.89 -81.59 4 4 2 50 210.325 4 ↓
Mid Mid (pH 6-8) 0.53 3.75 -43.65 3 4 1 49 209.317 4 ↓
Lo Low (pH 4.5-6) 0.53 6.46 -176.71 5 4 3 51 211.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]-N-methyl-methanamine 1-[(3R)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.53 4.19 -81.35 4 4 2 50 210.325 4 ↓
Mid Mid (pH 6-8) 0.53 3.42 -42.15 3 4 1 49 209.317 4 ↓
Lo Low (pH 4.5-6) 0.53 6.14 -176.63 5 4 3 51 211.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1H-imidazol-4-ylmethyl)piperidin-3-amine (3S)-1-(1H-imidazol-4-ylmethyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.76 1.25 -88.06 5 4 2 61 182.271 2 ↓
Mid Mid (pH 6-8) -0.76 0.79 -45.25 4 4 1 60 181.263 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1H-imidazol-4-ylmethyl)piperidin-3-amine (3R)-1-(1H-imidazol-4-ylmethyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.76 1.56 -87.85 5 4 2 61 182.271 2 ↓
Mid Mid (pH 6-8) -0.76 1.11 -46.69 4 4 1 60 181.263 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(1H-imidazol-4-ylmethyl)-4-piperidyl]methanamine [1-(1H-imidazol-4-ylmethyl)-4-pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.45 2.02 -85.01 5 4 2 61 196.298 3 ↓
Hi High (pH 8-9.5) -0.45 1.53 -48.56 4 4 1 60 195.29 3 ↓
Mid Mid (pH 6-8) -0.45 3.77 -106.23 5 4 2 61 196.298 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]methanamine [(3R)-1-(1H-imidazol-4-ylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.45 2 -86.08 5 4 2 61 196.298 3 ↓
Mid Mid (pH 6-8) -0.45 1.54 -47.23 4 4 1 60 195.29 3 ↓
Lo Low (pH 4.5-6) -0.45 4.26 -180.02 6 4 3 62 197.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]methanamine [(3S)-1-(1H-imidazol-4-ylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.45 2.31 -85.8 5 4 2 61 196.298 3 ↓
Mid Mid (pH 6-8) -0.45 1.86 -48.79 4 4 1 60 195.29 3 ↓
Lo Low (pH 4.5-6) -0.45 4.58 -180.03 6 4 3 62 197.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-(1H-imidazol-4-ylmethyl)-2-piperidyl]methanamine [(2R)-1-(1H-imidazol-4-ylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.33 2.94 -98.1 5 4 2 61 196.298 3 ↓
Mid Mid (pH 6-8) -0.33 2.49 -48.65 4 4 1 60 195.29 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-(1H-imidazol-4-ylmethyl)-2-piperidyl]methanamine [(2S)-1-(1H-imidazol-4-ylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.33 2.55 -99.85 5 4 2 61 196.298 3 ↓
Mid Mid (pH 6-8) -0.33 2.09 -37.99 4 4 1 60 195.29 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1H-imidazol-4-ylmethyl)-N-methyl-piperidin-3-amine (3R)-1-(1H-imidazol-4-ylmethyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.96 -83.69 4 4 2 50 196.298 3 ↓
Mid Mid (pH 6-8) 0.14 2.82 -41.5 3 4 1 49 195.29 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1H-imidazol-4-ylmethyl)-N-methyl-piperidin-3-amine (3S)-1-(1H-imidazol-4-ylmethyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.27 -83.51 4 4 2 50 196.298 3 ↓
Mid Mid (pH 6-8) 0.14 2.5 -40.3 3 4 1 49 195.29 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1-(1H-imidazol-4-ylmethyl)-4-methyl-piperidin-3-amine (3R,4R)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.83 -88.7 5 4 2 61 196.298 2 ↓
Mid Mid (pH 6-8) -0.29 2.06 -37.98 4 4 1 60 195.29 2 ↓
Lo Low (pH 4.5-6) -0.29 4.55 -200.09 6 4 3 62 197.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-methyl-piperidin-3-amine (3R,4S)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1.89 -88.41 5 4 2 61 196.298 2 ↓
Mid Mid (pH 6-8) -0.29 1.75 -46.22 4 4 1 60 195.29 2 ↓
Lo Low (pH 4.5-6) -0.29 4.47 -194.28 6 4 3 62 197.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(1H-imidazol-4-ylmethyl)-2-piperidyl]ethanamine 2-[(2R)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.06 2.87 -91.94 5 4 2 61 210.325 4 ↓
Mid Mid (pH 6-8) -0.06 4.53 -112.19 5 4 2 61 210.325 4 ↓
Mid Mid (pH 6-8) -0.06 2.43 -50.54 4 4 1 60 209.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(1H-imidazol-4-ylmethyl)-2-piperidyl]ethanamine 2-[(2S)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.06 3.05 -99.83 5 4 2 61 210.325 4 ↓
Mid Mid (pH 6-8) -0.06 2.59 -40.7 4 4 1 60 209.317 4 ↓
Mid Mid (pH 6-8) -0.06 4.22 -114.26 5 4 2 61 210.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-1-(1H-imidazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2R,6R)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.00 2.96 -97.64 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) 0.00 2.6 -38.46 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) 0.00 4.5 -204.93 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-1-(1H-imidazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2R,6S)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.00 2.88 -100.48 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) 0.00 2.74 -48.26 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) 0.00 4.97 -206.36 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-1-(1H-imidazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2S,6R)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.00 3.08 -98.65 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) 0.00 2.3 -37.91 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) 0.00 4.64 -206.75 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-1-(1H-imidazol-4-ylmethyl)-6-methyl-2-piperidyl]methanamine [(2S,6S)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.00 2.83 -99.69 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) 0.00 2.32 -48.19 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) 0.00 4.38 -204.35 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethanamine 2-[(3R)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.18 4.37 -93.86 5 4 2 61 210.325 4 ↓
Hi High (pH 8-9.5) -0.18 2.15 -47.43 4 4 1 60 209.317 4 ↓
Mid Mid (pH 6-8) -0.18 4.88 -172.01 6 4 3 62 211.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethanamine 2-[(3S)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.18 4.73 -95.26 5 4 2 61 210.325 4 ↓
Hi High (pH 8-9.5) -0.18 2.47 -48.54 4 4 1 60 209.317 4 ↓
Mid Mid (pH 6-8) -0.18 5.2 -171.99 6 4 3 62 211.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(3R)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethanamine (1S)-1-[(3R)-1-(1H-imidazol-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.55 -89.14 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.05 2.41 -47.67 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.05 5.12 -191.29 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(3R)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethanamine (1R)-1-[(3R)-1-(1H-imidazol-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.65 -86.99 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.05 2.51 -45.62 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.05 5.23 -189.26 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(3S)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethanamine (1S)-1-[(3S)-1-(1H-imidazol-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.96 -87.08 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.05 2.19 -46.64 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.05 4.91 -188.52 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(3S)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethanamine (1R)-1-[(3S)-1-(1H-imidazol-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.85 -88.45 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.05 2.08 -44.33 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.05 4.8 -191.27 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-1-(1H-imidazol-4-ylmethyl)-3-methyl-2-piperidyl]methanamine [(2S,3R)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.09 3.09 -95.29 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.09 2.34 -46.12 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.09 4.58 -199.67 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-1-(1H-imidazol-4-ylmethyl)-3-methyl-2-piperidyl]methanamine [(2S,3S)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.09 3.3 -99.16 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.09 2.54 -37.93 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.09 4.91 -209.97 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6R)-1-(1H-imidazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3R,6R)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.12 2.28 -91.07 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.12 2.14 -44.47 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.12 4.75 -183.75 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6S)-1-(1H-imidazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3R,6S)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.12 2.61 -90.84 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.12 2.44 -44.44 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.12 5.06 -183.92 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R)-1-(1H-imidazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3S,6R)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.12 2.9 -92.6 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.12 2.08 -48.29 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.12 4.74 -183.44 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6S)-1-(1H-imidazol-4-ylmethyl)-6-methyl-3-piperidyl]methanamine [(3S,6S)-1-(1H-imidazol-4-ylmeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.12 2.59 -92.86 5 4 2 61 210.325 3 ↓
Mid Mid (pH 6-8) -0.12 1.82 -48.77 4 4 1 60 209.317 3 ↓
Lo Low (pH 4.5-6) -0.12 4.44 -183.15 6 4 3 62 211.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(1H-imidazol-4-ylmethyl)-4-piperidyl]ethanamine 2-[1-(1H-imidazol-4-ylmethyl)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.00 4.75 -92.08 5 4 2 61 210.325 4 ↓
Hi High (pH 8-9.5) 0.00 2.5 -47.82 4 4 1 60 209.317 4 ↓
Mid Mid (pH 6-8) 0.00 5.23 -168.83 6 4 3 62 211.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(1H-imidazol-4-ylmethyl)-4-piperidyl]-N-methyl-ethanamine 2-[1-(1H-imidazol-4-ylmethyl)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.63 -88.05 4 4 2 50 224.352 5 ↓
Hi High (pH 8-9.5) 0.98 4.38 -43.07 3 4 1 49 223.344 5 ↓
Mid Mid (pH 6-8) 0.98 7.1 -165.37 5 4 3 51 225.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(1H-imidazol-4-ylmethyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.92 5.28 -93.01 4 4 2 50 224.352 5 ↓
Mid Mid (pH 6-8) 0.92 6.09 -109.96 4 4 2 50 224.352 5 ↓
Mid Mid (pH 6-8) 0.92 4.49 -36.59 3 4 1 49 223.344 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(1H-imidazol-4-ylmethyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-(1H-imidazol-4-ylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.92 4.44 -88.71 4 4 2 50 224.352 5 ↓
Mid Mid (pH 6-8) 0.92 6.39 -108.5 4 4 2 50 224.352 5 ↓
Mid Mid (pH 6-8) 0.92 4.3 -45.71 3 4 1 49 223.344 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethyl]-2,2-dimethyl-propanamide N-[2-[(3S)-1-(1H-imidazol-4-ylme…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.15 7.76 -42.46 3 5 1 62 293.435 6 ↓
Lo Low (pH 4.5-6) 2.15 8.23 -111.54 4 5 2 63 294.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R)-1-(1H-imidazol-4-ylmethyl)-3-piperidyl]ethyl]-2,2-dimethyl-propanamide N-[2-[(3R)-1-(1H-imidazol-4-ylme…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.15 7.41 -42.64 3 5 1 62 293.435 6 ↓
Lo Low (pH 4.5-6) 2.15 7.91 -111.48 4 5 2 63 294.443 6 ↓

Parameters Provided:

ring.id = 281708
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 = 281708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=281708&filter.purchasability=annotated

Embed Link to Results