UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20598769
20598769

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Popular Name: ethyl ethyl

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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) 2.96 -0.92 -116.2 3 8 2 82 432.565 9 ↓

Analogs

28444918
28444918

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Popular Name: 2-[8-methyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]ethanamine 2-[8-methyl-2-(4-methylpiperazin…

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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) 1.59 -3.16 -104.87 4 4 2 48 286.423 3 ↓

Analogs

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Popular Name: 2-[5,8-dimethyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]ethanamine 2-[5,8-dimethyl-2-(4-methylpiper…

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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) 2.29 -2.86 -105.58 4 4 2 48 300.45 3 ↓

Analogs

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Popular Name: 2-[6,7-dimethyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]ethanamine 2-[6,7-dimethyl-2-(4-methylpiper…

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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) 1.99 -3.04 -104.98 4 4 2 48 300.45 3 ↓

Analogs

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Popular Name: 3-[7-methyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]propan-1-amine 3-[7-methyl-2-(4-methylpiperazin…

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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) 2.13 -2.97 -172.2 5 4 3 49 301.458 4 ↓

Analogs

20271139
20271139
35290526
35290526
39981780
39981780

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Popular Name: 5,8-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile 5,8-dimethyl-2-(4-methylpiperazi…

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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) 3.07 1.16 -36.9 1 4 1 44 281.383 1 ↓

Analogs

20271141
20271141

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Popular Name: 6,7-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-3-carbonitrile 6,7-dimethyl-2-(4-methylpiperazi…

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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) 2.76 1.07 -36.82 1 4 1 44 281.383 1 ↓

Analogs

19801638
19801638
34682026
34682026

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Popular Name: 2-[8-methyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]acetonitrile 2-[8-methyl-2-(4-methylpiperazin…

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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) 2.57 1.3 -41.68 1 4 1 44 281.383 2 ↓

Analogs

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Popular Name: 2-[5,8-dimethyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]acetonitrile 2-[5,8-dimethyl-2-(4-methylpiper…

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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) 3.27 1.6 -41.77 1 4 1 44 295.41 2 ↓

Analogs

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Popular Name: 2-[6,7-dimethyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]acetonitrile 2-[6,7-dimethyl-2-(4-methylpiper…

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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) 2.97 1.41 -43.21 1 4 1 44 295.41 2 ↓

Analogs

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Popular Name: 3-[8-methyl-2-(4-methylpiperazin-1-yl)-3-quinolyl]propanenitrile 3-[8-methyl-2-(4-methylpiperazin…

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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 1.42 -42.47 1 4 1 44 295.41 3 ↓

Analogs

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Popular Name: 7-methyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylic 7-methyl-2-(4-methylpiperazin-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) 2.20 0.13 -79.09 2 5 1 62 286.355 2 ↓

Analogs

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Popular Name: 5,7-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylic 5,7-dimethyl-2-(4-methylpiperazi…

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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) 2.88 0.44 -78.94 2 5 1 62 300.382 2 ↓

Analogs

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Popular Name: 6,8-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylic 6,8-dimethyl-2-(4-methylpiperazi…

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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) 2.58 0.65 -77.89 2 5 1 62 300.382 2 ↓

Analogs

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Popular Name: 6-ethyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylic 6-ethyl-2-(4-methylpiperazin-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) 2.67 0.28 -80.35 2 5 1 62 300.382 3 ↓

Analogs

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Popular Name: 7,8-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-3-carboxylic 7,8-dimethyl-2-(4-methylpiperazi…

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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) 2.58 0.62 -77.46 2 5 1 62 300.382 2 ↓

Analogs

20780528
20780528

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Popular Name: ethyl ethyl

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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) 3.31 -1.19 -105.52 3 6 2 64 372.513 6 ↓

Analogs

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Popular Name: 2,2-dimethyl-1-[4-(4-methyl-7-methylsulfanyl-2-quinolyl)piperazin-1-yl]propan-1-one 2,2-dimethyl-1-[4-(4-methyl-7-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) 4.39 10.3 -15.64 0 4 0 36 357.523 3 ↓
Mid Mid (pH 6-8) 4.39 10.61 -34.92 1 4 1 38 358.531 3 ↓

Analogs

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Popular Name: 2-(4-acetylpiperazin-1-yl)-6-chloro-quinoline-4-carbonitrile 2-(4-acetylpiperazin-1-yl)-6-chl…

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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) 2.28 8.17 -13.09 0 5 0 60 314.776 1 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]quinolin-6-amine 2-[4-[(1R)-1-methylpropyl]pipera…

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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) 2.54 7.97 -37.08 3 4 1 47 285.415 3 ↓
Hi High (pH 8-9.5) 2.54 6.09 -6.78 2 4 0 45 284.407 3 ↓
Lo Low (pH 4.5-6) 2.54 8.29 -87.01 4 4 2 48 286.423 3 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]quinolin-6-amine 2-[4-[(1S)-1-methylpropyl]pipera…

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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) 2.54 7.98 -37.16 3 4 1 47 285.415 3 ↓
Hi High (pH 8-9.5) 2.54 6.12 -6.81 2 4 0 45 284.407 3 ↓
Lo Low (pH 4.5-6) 2.54 8.29 -87.07 4 4 2 48 286.423 3 ↓

Analogs

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Popular Name: 2-[4-(6,7-dimethoxy-4-methyl-2-quinolyl)piperazin-1-yl]ethanol 2-[4-(6,7-dimethoxy-4-methyl-2-q…

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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) 1.95 3.56 -29.54 2 6 1 59 332.424 5 ↓
Mid Mid (pH 6-8) 1.95 3.25 -12.02 1 6 0 58 331.416 5 ↓
Mid Mid (pH 6-8) 1.95 5.56 -42.66 2 6 1 59 332.424 5 ↓

Analogs

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Popular Name: 2-(4-ethylpiperazin-1-yl)quinoline-3-carboxamidine 2-(4-ethylpiperazin-1-yl)quinoli…

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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 6.73 -91.65 5 5 2 72 285.395 3 ↓
Hi High (pH 8-9.5) 0.97 5.51 -8.29 3 5 0 69 283.379 3 ↓
Mid Mid (pH 6-8) 0.97 7.75 -31.63 4 5 1 70 284.387 3 ↓

Analogs

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Popular Name: 2-(4-isobutylpiperazin-1-yl)quinolin-6-amine 2-(4-isobutylpiperazin-1-yl)quin…

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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) 2.45 8.32 -39.08 3 4 1 47 285.415 3 ↓
Hi High (pH 8-9.5) 2.45 6.4 -6.98 2 4 0 45 284.407 3 ↓
Lo Low (pH 4.5-6) 2.45 8.63 -89.45 4 4 2 48 286.423 3 ↓

Analogs

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Popular Name: 2-(4-methylpiperazin-1-yl)quinoline-3-carboxamidine 2-(4-methylpiperazin-1-yl)quinol…

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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) 0.59 6.07 -92.49 5 5 2 72 271.368 2 ↓
Hi High (pH 8-9.5) 0.59 4.72 -8.53 3 5 0 69 269.352 2 ↓
Mid Mid (pH 6-8) 0.59 7.09 -33.11 4 5 1 70 270.36 2 ↓

Analogs

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Popular Name: N'-hydroxy-2-(4-methylpiperazin-1-yl)quinoline-3-carboxamidine N'-hydroxy-2-(4-methylpiperazin-…

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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) 0.52 6.04 -35.76 4 6 1 79 286.359 2 ↓
Mid Mid (pH 6-8) 0.52 3.68 -9.02 3 6 0 78 285.351 2 ↓

Analogs

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Popular Name: 6-chloro-2-[4-(2-methoxyacetyl)piperazin-1-yl]quinoline-4-carbonitrile 6-chloro-2-[4-(2-methoxyacetyl)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) 2.22 8.38 -15.94 0 6 0 69 344.802 3 ↓

Analogs

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Popular Name: 2-(4-isopropylpiperazin-1-yl)quinoline-3-carbonitrile 2-(4-isopropylpiperazin-1-yl)qui…

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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) 2.63 9.93 -33.25 1 4 1 44 281.383 2 ↓
Mid Mid (pH 6-8) 2.63 7.54 -7.18 0 4 0 43 280.375 2 ↓

Analogs

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Popular Name: 2-(4-propylpiperazin-1-yl)quinoline-3-carbonitrile 2-(4-propylpiperazin-1-yl)quinol…

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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) 2.84 10.17 -35.46 1 4 1 44 281.383 3 ↓
Hi High (pH 8-9.5) 2.84 7.94 -7.32 0 4 0 43 280.375 3 ↓

Analogs

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Popular Name: 2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic 2-(4-ethylpiperazin-1-yl)quinoli…

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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) 2.46 9.48 -67.66 1 5 0 61 285.347 3 ↓
Hi High (pH 8-9.5) 2.46 7.27 -48.1 0 5 -1 59 284.339 3 ↓
Mid Mid (pH 6-8) 2.46 7.55 -38.78 1 5 0 61 285.347 3 ↓

Analogs

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Popular Name: (2R)-4-(8-methoxy-2-quinolyl)-1-methyl-piperazine-2-carboxylic (2R)-4-(8-methoxy-2-quinolyl)-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) 0.06 8.25 -46.27 1 6 0 70 301.346 3 ↓
Lo Low (pH 4.5-6) 0.06 8.62 -60.12 2 6 1 71 302.354 3 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 64774 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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