UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,3-dimethyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrazol-4-amine 1,3-dimethyl-5-[4-[(1R)-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) 1.35 5.7 -38.35 3 5 1 52 252.386 3 ↓
Hi High (pH 8-9.5) 1.35 3.85 -4.24 2 5 0 50 251.378 3 ↓
Mid Mid (pH 6-8) 1.35 5.82 -79.75 4 5 2 53 253.394 3 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrazol-4-amine 1,3-dimethyl-5-[4-[(1S)-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) 1.35 5.73 -38.45 3 5 1 52 252.386 3 ↓
Hi High (pH 8-9.5) 1.35 3.87 -4.29 2 5 0 50 251.378 3 ↓
Mid Mid (pH 6-8) 1.35 5.85 -79.76 4 5 2 53 253.394 3 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrazole-4-carbaldehyde 1,3-dimethyl-5-[4-[(1R)-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) 1.65 7.68 -46.5 1 5 1 43 265.381 4 ↓
Hi High (pH 8-9.5) 1.65 5.92 -6.56 0 5 0 41 264.373 4 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrazole-4-carbaldehyde 1,3-dimethyl-5-[4-[(1S)-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) 1.65 7.68 -46.63 1 5 1 43 265.381 4 ↓
Hi High (pH 8-9.5) 1.65 5.84 -6.53 0 5 0 41 264.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1,3-dimethyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]methanol [1,3-dimethyl-5-[4-[(1R)-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) 1.20 5.12 -41.62 2 5 1 46 267.397 4 ↓
Hi High (pH 8-9.5) 1.20 3.35 -6.36 1 5 0 45 266.389 4 ↓
Mid Mid (pH 6-8) 1.20 5.26 -82.99 3 5 2 47 268.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1,3-dimethyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]methanol [1,3-dimethyl-5-[4-[(1S)-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) 1.20 5.11 -41.77 2 5 1 46 267.397 4 ↓
Hi High (pH 8-9.5) 1.20 3.32 -6.36 1 5 0 45 266.389 4 ↓
Mid Mid (pH 6-8) 1.20 5.25 -83 3 5 2 47 268.405 4 ↓

Analogs

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Popular Name: 1-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-4-[(1R)-1-methylpropyl]piperazine 1-[4-(chloromethyl)-2,5-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) 2.44 9.07 -40.3 1 4 1 26 285.843 4 ↓
Hi High (pH 8-9.5) 2.44 7.3 -4.21 0 4 0 24 284.835 4 ↓
Lo Low (pH 4.5-6) 2.44 9.2 -84.95 2 4 2 27 286.851 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-4-[(1S)-1-methylpropyl]piperazine 1-[4-(chloromethyl)-2,5-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) 2.44 9.06 -40.39 1 4 1 26 285.843 4 ↓
Hi High (pH 8-9.5) 2.44 7.25 -4.2 0 4 0 24 284.835 4 ↓
Lo Low (pH 4.5-6) 2.44 9.19 -85.01 2 4 2 27 286.851 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1,3-dimethyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]methanamine [1,3-dimethyl-5-[4-[(1R)-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) 1.05 5.84 -102.92 4 5 2 53 267.421 4 ↓
Hi High (pH 8-9.5) 1.05 4.07 -44.01 3 5 1 52 266.413 4 ↓
Hi High (pH 8-9.5) 1.05 3.66 -4.19 2 5 0 50 265.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1,3-dimethyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]methanamine [1,3-dimethyl-5-[4-[(1S)-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) 1.05 5.83 -102.65 4 5 2 53 267.421 4 ↓
Hi High (pH 8-9.5) 1.05 3.62 -4.14 2 5 0 50 265.405 4 ↓
Hi High (pH 8-9.5) 1.05 4.03 -44.15 3 5 1 52 266.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1,3-dimethyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]-N-methyl-methanamine 1-[1,3-dimethyl-5-[4-[(1R)-1-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) 1.42 7.71 -97.68 3 5 2 42 281.448 5 ↓
Hi High (pH 8-9.5) 1.42 5.94 -38.7 2 5 1 41 280.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1,3-dimethyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]-N-methyl-methanamine 1-[1,3-dimethyl-5-[4-[(1S)-1-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) 1.42 7.7 -97.54 3 5 2 42 281.448 5 ↓
Hi High (pH 8-9.5) 1.42 5.87 -38.81 2 5 1 41 280.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1,3-dimethyl-5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]methyl]ethanamine N-[[1,3-dimethyl-5-[4-[(1R)-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) 1.80 8.57 -97.38 3 5 2 42 295.475 6 ↓
Hi High (pH 8-9.5) 1.80 6.8 -37.65 2 5 1 41 294.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1,3-dimethyl-5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]pyrazol-4-yl]methyl]ethanamine N-[[1,3-dimethyl-5-[4-[(1S)-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) 1.80 8.56 -97.23 3 5 2 42 295.475 6 ↓
Hi High (pH 8-9.5) 1.80 6.76 -37.74 2 5 1 41 294.467 6 ↓

Analogs

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Popular Name: 5-(4-isobutylpiperazin-1-yl)-1,3-dimethyl-pyrazole-4-carbaldehyde 5-(4-isobutylpiperazin-1-yl)-1,3…

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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) 1.57 8.06 -48.69 1 5 1 43 265.381 4 ↓
Hi High (pH 8-9.5) 1.57 6.19 -6.64 0 5 0 41 264.373 4 ↓

Analogs

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Popular Name: 5-(4-isobutylpiperazin-1-yl)-1,3-dimethyl-pyrazole-4-carboxylic 5-(4-isobutylpiperazin-1-yl)-1,3…

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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) 1.35 9.13 -66.18 1 6 0 66 280.372 4 ↓
Hi High (pH 8-9.5) 1.35 7.19 -51.75 0 6 -1 64 279.364 4 ↓
Mid Mid (pH 6-8) 1.35 9.26 -77.08 2 6 1 67 281.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-isobutylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-yl]methanol [5-(4-isobutylpiperazin-1-yl)-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) 1.11 5.54 -43.85 2 5 1 46 267.397 4 ↓
Hi High (pH 8-9.5) 1.11 3.65 -6.42 1 5 0 45 266.389 4 ↓
Mid Mid (pH 6-8) 1.11 5.6 -85.6 3 5 2 47 268.405 4 ↓

Analogs

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Popular Name: 1-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-4-isobutyl-piperazine 1-[4-(chloromethyl)-2,5-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) 2.35 9.44 -42.74 1 4 1 26 285.843 4 ↓
Hi High (pH 8-9.5) 2.35 7.48 -4.37 0 4 0 24 284.835 4 ↓
Lo Low (pH 4.5-6) 2.35 9.58 -87.63 2 4 2 27 286.851 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4-isobutylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-yl]methanamine [5-(4-isobutylpiperazin-1-yl)-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) 0.96 6.25 -104.5 4 5 2 53 267.421 4 ↓
Hi High (pH 8-9.5) 0.96 4.25 -44.39 3 5 1 52 266.413 4 ↓
Hi High (pH 8-9.5) 0.96 3.96 -4.19 2 5 0 50 265.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(4-isobutylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[5-(4-isobutylpiperazin-1-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) 1.34 8.09 -99.29 3 5 2 42 281.448 5 ↓
Hi High (pH 8-9.5) 1.34 6.14 -38.96 2 5 1 41 280.44 5 ↓

Analogs

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Popular Name: N-[[5-(4-isobutylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[5-(4-isobutylpiperazin-1-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) 1.71 8.84 -99.62 3 5 2 42 295.475 6 ↓
Hi High (pH 8-9.5) 1.71 6.89 -37.94 2 5 1 41 294.467 6 ↓

Analogs

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Popular Name: 5-(4-isobutylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-amine 5-(4-isobutylpiperazin-1-yl)-1,3…

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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) 1.26 6.07 -40.51 3 5 1 52 252.386 3 ↓
Hi High (pH 8-9.5) 1.26 4.15 -4.28 2 5 0 50 251.378 3 ↓
Mid Mid (pH 6-8) 1.26 6.17 -82.01 4 5 2 53 253.394 3 ↓

Analogs

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Popular Name: 2-[4-(2,5-dimethyl-4-nitro-pyrazol-3-yl)piperazin-1-yl]ethanol 2-[4-(2,5-dimethyl-4-nitro-pyraz…

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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) -0.02 2 -8.34 1 8 0 90 269.305 4 ↓
Mid Mid (pH 6-8) -0.02 4.3 -39.02 2 8 1 92 270.313 4 ↓

Analogs

34957031
34957031

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Popular Name: 5-(4-tert-butylpiperazin-1-yl)-1,3-dimethyl-pyrazole-4-carbaldehyde 5-(4-tert-butylpiperazin-1-yl)-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) 1.63 7.28 -45.26 1 5 1 43 265.381 3 ↓
Hi High (pH 8-9.5) 1.63 5.21 -6.62 0 5 0 41 264.373 3 ↓

Analogs

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Popular Name: [5-(4-tert-butylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-yl]methanol [5-(4-tert-butylpiperazin-1-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) 1.18 4.76 -40.48 2 5 1 46 267.397 3 ↓
Hi High (pH 8-9.5) 1.18 2.69 -6.47 1 5 0 45 266.389 3 ↓
Mid Mid (pH 6-8) 1.18 4.89 -81.81 3 5 2 47 268.405 3 ↓

Analogs

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Popular Name: 1-tert-butyl-4-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]piperazine 1-tert-butyl-4-[4-(chloromethyl)…

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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 8.68 -39.09 1 4 1 26 285.843 3 ↓
Hi High (pH 8-9.5) 2.42 6.63 -4.37 0 4 0 24 284.835 3 ↓
Lo Low (pH 4.5-6) 2.42 8.81 -83.74 2 4 2 27 286.851 3 ↓

Analogs

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Popular Name: 1-[5-(4-tert-butylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[5-(4-tert-butylpiperazin-1-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) 1.40 7.37 -96.49 3 5 2 42 281.448 4 ↓
Hi High (pH 8-9.5) 1.40 5.26 -38.56 2 5 1 41 280.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(4-tert-butylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[5-(4-tert-butylpiperazin-1-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) 1.77 8.12 -96.73 3 5 2 42 295.475 5 ↓
Hi High (pH 8-9.5) 1.77 6.04 -37.51 2 5 1 41 294.467 5 ↓

Analogs

36170610
36170610

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Popular Name: 5-(4-tert-butylpiperazin-1-yl)-1,3-dimethyl-pyrazol-4-amine 5-(4-tert-butylpiperazin-1-yl)-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) 1.32 5.34 -37.18 3 5 1 52 252.386 2 ↓
Hi High (pH 8-9.5) 1.32 3.27 -4.33 2 5 0 50 251.378 2 ↓
Mid Mid (pH 6-8) 1.32 5.45 -78.62 4 5 2 53 253.394 2 ↓

Parameters Provided:

ring.id = 392065
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 = 392065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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