UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44651841
44651841

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Popular Name: [5-(4-pyridyl)-1H-imidazol-2-yl]methanamine [5-(4-pyridyl)-1H-imidazol-2-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 1.02 -51.49 4 4 1 69 175.215 2 ↓
Hi High (pH 8-9.5) -0.40 0.66 -10.94 3 4 0 68 174.207 2 ↓

Analogs

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Popular Name: (1S)-1-[5-(4-pyridyl)-1H-imidazol-2-yl]ethanamine (1S)-1-[5-(4-pyridyl)-1H-imidazo…

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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) -1.72 1.78 -54.32 4 4 1 69 189.242 2 ↓
Hi High (pH 8-9.5) -1.72 1.5 -8.76 3 4 0 68 188.234 2 ↓
Hi High (pH 8-9.5) -1.72 1.44 -6.99 3 4 0 68 188.234 2 ↓

Analogs

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Popular Name: (1R)-1-[5-(4-pyridyl)-1H-imidazol-2-yl]ethanamine (1R)-1-[5-(4-pyridyl)-1H-imidazo…

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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) -1.72 1.52 -48.19 4 4 1 69 189.242 2 ↓
Hi High (pH 8-9.5) -1.72 1.23 -10.58 3 4 0 68 188.234 2 ↓
Hi High (pH 8-9.5) -1.72 1.22 -6.73 3 4 0 68 188.234 2 ↓

Analogs

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Popular Name: (1S)-1-[5-(4-pyridyl)-1H-imidazol-2-yl]propan-1-amine (1S)-1-[5-(4-pyridyl)-1H-imidazo…

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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) -1.22 2.61 -53.36 4 4 1 69 203.269 3 ↓
Hi High (pH 8-9.5) -1.22 2.3 -8.65 3 4 0 68 202.261 3 ↓
Lo Low (pH 4.5-6) -1.22 2.99 -122.07 5 4 2 70 204.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(4-pyridyl)-1H-imidazol-2-yl]propan-1-amine (1R)-1-[5-(4-pyridyl)-1H-imidazo…

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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) -1.22 2.34 -47.16 4 4 1 69 203.269 3 ↓
Hi High (pH 8-9.5) -1.22 2.08 -8.36 3 4 0 68 202.261 3 ↓
Lo Low (pH 4.5-6) -1.22 2.98 -120.73 5 4 2 70 204.277 3 ↓

Analogs

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Popular Name: (1S)-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1S)-1-[5-(4-pyridyl)-1H-imidazo…

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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) -0.66 3.37 -54.77 4 4 1 69 217.296 4 ↓
Hi High (pH 8-9.5) -0.66 3.07 -8.6 3 4 0 68 216.288 4 ↓
Lo Low (pH 4.5-6) -0.66 3.76 -124.9 5 4 2 70 218.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1R)-1-[5-(4-pyridyl)-1H-imidazo…

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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) -0.66 3.1 -48.5 4 4 1 69 217.296 4 ↓
Hi High (pH 8-9.5) -0.66 2.85 -8.33 3 4 0 68 216.288 4 ↓
Lo Low (pH 4.5-6) -0.66 3.74 -123.66 5 4 2 70 218.304 4 ↓

Analogs

29389285
29389285

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Popular Name: 3-[5-(4-pyridyl)-1H-imidazol-2-yl]propan-1-amine 3-[5-(4-pyridyl)-1H-imidazol-2-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) -0.33 2.52 -49.76 4 4 1 69 203.269 4 ↓
Mid Mid (pH 6-8) -0.33 2.98 -105.43 5 4 2 70 204.277 4 ↓

Analogs

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Popular Name: 2-[5-(4-pyridyl)-1H-imidazol-2-yl]ethanamine 2-[5-(4-pyridyl)-1H-imidazol-2-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) -0.60 1.78 -52.2 4 4 1 69 189.242 3 ↓
Mid Mid (pH 6-8) -0.60 1.75 -51.64 4 4 1 69 189.242 3 ↓
Lo Low (pH 4.5-6) -0.60 2.2 -114.71 5 4 2 70 190.25 3 ↓

Analogs

29389285
29389285

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Popular Name: 5-[5-(4-pyridyl)-1H-imidazol-2-yl]pentan-1-amine 5-[5-(4-pyridyl)-1H-imidazol-2-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) 0.45 4.54 -93.44 5 4 2 70 232.331 6 ↓
Mid Mid (pH 6-8) 0.45 4.09 -48.03 4 4 1 69 231.323 6 ↓

Analogs

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Popular Name: (1S)-3-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1S)-3-methyl-1-[5-(4-pyridyl)-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) -0.44 3.91 -54.98 4 4 1 69 231.323 4 ↓
Hi High (pH 8-9.5) -0.44 3.59 -8.47 3 4 0 68 230.315 4 ↓
Lo Low (pH 4.5-6) -0.44 4.25 -126.15 5 4 2 70 232.331 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1R)-3-methyl-1-[5-(4-pyridyl)-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) -0.44 3.59 -48.33 4 4 1 69 231.323 4 ↓
Hi High (pH 8-9.5) -0.44 3.34 -8.18 3 4 0 68 230.315 4 ↓
Lo Low (pH 4.5-6) -0.44 4.21 -124.93 5 4 2 70 232.331 4 ↓

Analogs

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Popular Name: (1S)-2-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]propan-1-amine (1S)-2-methyl-1-[5-(4-pyridyl)-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) -0.97 2.96 -53.11 4 4 1 69 217.296 3 ↓
Hi High (pH 8-9.5) -0.97 2.69 -8.96 3 4 0 68 216.288 3 ↓
Lo Low (pH 4.5-6) -0.97 3.58 -121.34 5 4 2 70 218.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]propan-1-amine (1R)-2-methyl-1-[5-(4-pyridyl)-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) -0.97 2.58 -47.58 4 4 1 69 217.296 3 ↓
Hi High (pH 8-9.5) -0.97 2.3 -8.8 3 4 0 68 216.288 3 ↓
Lo Low (pH 4.5-6) -0.97 3.44 -121.02 5 4 2 70 218.304 3 ↓

Analogs

36877334
36877334
44651841
44651841
29389285
29389285

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Popular Name: N-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]methanamine N-methyl-1-[5-(4-pyridyl)-1H-imi…

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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) -0.03 2.9 -45.76 3 4 1 58 189.242 3 ↓
Hi High (pH 8-9.5) -0.03 1.49 -8.87 2 4 0 54 188.234 3 ↓
Hi High (pH 8-9.5) -0.03 1.47 -6.97 2 4 0 54 188.234 3 ↓

Analogs

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Popular Name: (1S,2R)-2-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1S,2R)-2-methyl-1-[5-(4-pyridyl…

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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) -0.47 3.58 -54.44 4 4 1 69 231.323 4 ↓
Hi High (pH 8-9.5) -0.47 3.28 -8.47 3 4 0 68 230.315 4 ↓
Lo Low (pH 4.5-6) -0.47 4.2 -124.14 5 4 2 70 232.331 4 ↓

Analogs

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Popular Name: (1S,2S)-2-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1S,2S)-2-methyl-1-[5-(4-pyridyl…

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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) -0.47 4.3 -54.78 4 4 1 69 231.323 4 ↓
Hi High (pH 8-9.5) -0.47 4 -7.84 3 4 0 68 230.315 4 ↓
Lo Low (pH 4.5-6) -0.47 4.08 -125.04 5 4 2 70 232.331 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1R,2R)-2-methyl-1-[5-(4-pyridyl…

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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) -0.47 3.23 -48.67 4 4 1 69 231.323 4 ↓
Hi High (pH 8-9.5) -0.47 3 -8.04 3 4 0 68 230.315 4 ↓
Lo Low (pH 4.5-6) -0.47 4.07 -123.64 5 4 2 70 232.331 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine (1R,2S)-2-methyl-1-[5-(4-pyridyl…

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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) -0.47 4.11 -48.18 4 4 1 69 231.323 4 ↓
Hi High (pH 8-9.5) -0.47 3.83 -7.61 3 4 0 68 230.315 4 ↓
Lo Low (pH 4.5-6) -0.47 4.21 -122.98 5 4 2 70 232.331 4 ↓

Analogs

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Popular Name: (1S)-3-methylsulfonyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]propan-1-amine (1S)-3-methylsulfonyl-1-[5-(4-py…

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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 0.16 -75.72 4 6 1 103 281.361 5 ↓
Hi High (pH 8-9.5) -2.42 -0.1 -21.32 3 6 0 102 280.353 5 ↓
Mid Mid (pH 6-8) -2.42 0.24 -48.68 4 6 1 103 281.361 5 ↓

Analogs

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Popular Name: (1R)-3-methylsulfonyl-1-[5-(4-pyridyl)-1H-imidazol-2-yl]propan-1-amine (1R)-3-methylsulfonyl-1-[5-(4-py…

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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 -0.11 -69.64 4 6 1 103 281.361 5 ↓
Hi High (pH 8-9.5) -2.42 -0.4 -22.76 3 6 0 102 280.353 5 ↓
Mid Mid (pH 6-8) -2.42 0.24 -49.32 4 6 1 103 281.361 5 ↓

Analogs

29389285
29389285

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Popular Name: 6-[5-(4-pyridyl)-1H-imidazol-2-yl]hexan-1-amine 6-[5-(4-pyridyl)-1H-imidazol-2-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) 0.95 5.32 -90.18 5 4 2 70 246.358 7 ↓
Mid Mid (pH 6-8) 0.95 4.87 -47.84 4 4 1 69 245.35 7 ↓

Analogs

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Popular Name: 4-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-1-amine 4-[5-(4-pyridyl)-1H-imidazol-2-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) -0.06 3.31 -49.3 4 4 1 69 217.296 5 ↓
Mid Mid (pH 6-8) -0.06 3.76 -98.47 5 4 2 70 218.304 5 ↓

Analogs

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Popular Name: (2S)-4-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-2-amine (2S)-4-[5-(4-pyridyl)-1H-imidazo…

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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 3.25 -52.71 4 4 1 69 217.296 4 ↓
Mid Mid (pH 6-8) 0.07 3.71 -111 5 4 2 70 218.304 4 ↓

Analogs

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Popular Name: (2R)-4-[5-(4-pyridyl)-1H-imidazol-2-yl]butan-2-amine (2R)-4-[5-(4-pyridyl)-1H-imidazo…

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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 3.25 -49.9 4 4 1 69 217.296 4 ↓
Mid Mid (pH 6-8) 0.07 3.71 -110.05 5 4 2 70 218.304 4 ↓

Parameters Provided:

ring.id = 26498
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 = 26498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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