UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44514068
44514068
32066501
32066501
29414466
29414466

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Popular Name: 1-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-amine 1-[(8-chloro-2,3-dihydro-1,4-ben…

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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 2.94 -46.04 3 4 1 49 283.779 2 ↓
Mid Mid (pH 6-8) 1.32 5.2 -114.43 4 4 2 51 284.787 2 ↓

Analogs

44513416
44513416
46090803
46090803
52002818
52002818
29414256
29414256

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Popular Name: 1-[(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-amine 1-[(7-bromo-2,3-dihydro-1,4-benz…

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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) 1.25 3.19 -44.65 3 4 1 49 328.23 2 ↓
Mid Mid (pH 6-8) 1.25 5.27 -106.91 4 4 2 51 329.238 2 ↓

Analogs

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Popular Name: 7-[[(2R)-2-ethyl-1-piperidyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine 7-[[(2R)-2-ethyl-1-piperidyl]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) 2.43 6.53 -35.03 3 4 1 49 277.388 3 ↓

Analogs

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Popular Name: 7-[[(2S)-2-ethyl-1-piperidyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine 7-[[(2S)-2-ethyl-1-piperidyl]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) 2.43 6.56 -34.39 3 4 1 49 277.388 3 ↓

Analogs

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Popular Name: (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-[(1R)-1-methylbutyl]piperidine-3-carboxa (3R)-1-[(6-bromo-2,3-dihydro-1,4…

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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) 3.63 9.53 -36.9 2 5 1 52 426.375 6 ↓
Mid Mid (pH 6-8) 3.63 7.48 -9.24 1 5 0 51 425.367 6 ↓

Analogs

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Popular Name: (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-[(1S)-1-methylbutyl]piperidine-3-carboxa (3R)-1-[(6-bromo-2,3-dihydro-1,4…

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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) 3.63 9.53 -36.95 2 5 1 52 426.375 6 ↓
Mid Mid (pH 6-8) 3.63 7.48 -9.29 1 5 0 51 425.367 6 ↓

Analogs

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Popular Name: (3S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-[(1R)-1-methylbutyl]piperidine-3-carboxa (3S)-1-[(6-bromo-2,3-dihydro-1,4…

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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) 3.63 9.58 -36.58 2 5 1 52 426.375 6 ↓
Mid Mid (pH 6-8) 3.63 7.41 -9.11 1 5 0 51 425.367 6 ↓

Analogs

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Popular Name: (3S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-[(1S)-1-methylbutyl]piperidine-3-carboxa (3S)-1-[(6-bromo-2,3-dihydro-1,4…

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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) 3.63 9.58 -36.55 2 5 1 52 426.375 6 ↓
Mid Mid (pH 6-8) 3.63 7.41 -9.1 1 5 0 51 425.367 6 ↓

Analogs

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Popular Name: 7-[(4-ethyl-4-methyl-1-piperidyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine 7-[(4-ethyl-4-methyl-1-piperidyl…

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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) 2.56 6.87 -38.43 3 4 1 49 291.415 3 ↓

Analogs

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Popular Name: 2-[1-[(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-piperidyl]ethanamine 2-[1-[(7-bromo-2,3-dihydro-1,4-b…

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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) 2.02 6.65 -94.96 4 4 2 51 357.292 4 ↓

Analogs

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Popular Name: 2-[1-[(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-piperidyl]ethanamine 2-[1-[(8-chloro-2,3-dihydro-1,4-…

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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) 2.08 6.58 -101.96 4 4 2 51 312.841 4 ↓

Analogs

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Popular Name: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidyl]-N-methyl-ethanamine 2-[1-(2,3-dihydro-1,4-benzodioxi…

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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) 2.26 7.91 -95.75 3 4 2 40 292.423 5 ↓

Analogs

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Popular Name: 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-(2,3-dihydro-1,4-benzo…

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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 5.58 -45.96 2 4 1 38 291.415 5 ↓
Mid Mid (pH 6-8) 2.20 7.73 -110.43 3 4 2 40 292.423 5 ↓

Analogs

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Popular Name: 2-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-(2,3-dihydro-1,4-benzo…

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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 5.61 -44.51 2 4 1 38 291.415 5 ↓
Mid Mid (pH 6-8) 2.20 7.73 -109.61 3 4 2 40 292.423 5 ↓

Analogs

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Popular Name: (2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methyl-1-piperidyl)ethanamine (2R)-2-(5-chloro-2,3-dihydro-1,4…

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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) 2.19 6.53 -126.88 4 4 2 51 312.841 3 ↓
Hi High (pH 8-9.5) 2.19 6.17 -37.91 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.19 4.63 -48.6 3 4 1 49 311.833 3 ↓

Analogs

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Popular Name: (2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methyl-1-piperidyl)ethanamine (2S)-2-(5-chloro-2,3-dihydro-1,4…

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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) 2.19 6.51 -127.17 4 4 2 51 312.841 3 ↓
Hi High (pH 8-9.5) 2.19 6.79 -34.08 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.19 4.61 -48.79 3 4 1 49 311.833 3 ↓

Analogs

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Popular Name: (2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2R)-2-methyl-1-piperidyl]ethanamine (2R)-2-(5-chloro-2,3-dihydro-1,4…

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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 3.73 -50.45 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.28 5.47 -31.52 3 4 1 49 311.833 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2S)-2-methyl-1-piperidyl]ethanamine (2R)-2-(5-chloro-2,3-dihydro-1,4…

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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 4.68 -51.85 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.28 6.28 -32.28 3 4 1 49 311.833 3 ↓

Analogs

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Popular Name: (2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3R)-3-methyl-1-piperidyl]ethanamine (2R)-2-(5-chloro-2,3-dihydro-1,4…

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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) 2.19 6.51 -126.24 4 4 2 51 312.841 3 ↓
Hi High (pH 8-9.5) 2.19 6.76 -33.49 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.19 4.77 -52.8 3 4 1 49 311.833 3 ↓

Analogs

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Popular Name: (2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3S)-3-methyl-1-piperidyl]ethanamine (2R)-2-(5-chloro-2,3-dihydro-1,4…

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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) 2.19 6.51 -126.22 4 4 2 51 312.841 3 ↓
Hi High (pH 8-9.5) 2.19 6.76 -33.53 3 4 1 49 311.833 3 ↓
Hi High (pH 8-9.5) 2.19 4.61 -48.72 3 4 1 49 311.833 3 ↓

Analogs

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Popular Name: (2S)-2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-piperidyl)ethanamine (2S)-2-(8-chloro-2,3-dihydro-1,4…

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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 5.9 -125.06 4 4 2 51 298.814 3 ↓
Hi High (pH 8-9.5) 1.95 5.56 -37.18 3 4 1 49 297.806 3 ↓
Hi High (pH 8-9.5) 1.95 4.18 -52.69 3 4 1 49 297.806 3 ↓

Analogs

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Popular Name: (2R)-2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-piperidyl)ethanamine (2R)-2-(8-chloro-2,3-dihydro-1,4…

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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 5.9 -124.79 4 4 2 51 298.814 3 ↓
Hi High (pH 8-9.5) 1.95 6.18 -33.37 3 4 1 49 297.806 3 ↓
Hi High (pH 8-9.5) 1.95 4.04 -48.37 3 4 1 49 297.806 3 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3R)-3-methyl-1-piperidyl]ethanamine (2R)-2-(5-bromo-2,3-dihydro-1,4-…

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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) 2.32 6.63 -126.12 4 4 2 51 357.292 3 ↓
Hi High (pH 8-9.5) 2.32 6.27 -37.08 3 4 1 49 356.284 3 ↓
Hi High (pH 8-9.5) 2.32 4.88 -52.61 3 4 1 49 356.284 3 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3S)-3-methyl-1-piperidyl]ethanamine (2R)-2-(5-bromo-2,3-dihydro-1,4-…

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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) 2.32 6.63 -126.11 4 4 2 51 357.292 3 ↓
Hi High (pH 8-9.5) 2.32 6.28 -36.78 3 4 1 49 356.284 3 ↓
Hi High (pH 8-9.5) 2.32 4.74 -48.63 3 4 1 49 356.284 3 ↓

Analogs

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Popular Name: (2S)-2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-piperidyl)ethanamine (2S)-2-(8-bromo-2,3-dihydro-1,4-…

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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) 2.08 6.02 -124.91 4 4 2 51 343.265 3 ↓
Hi High (pH 8-9.5) 2.08 4.3 -52.43 3 4 1 49 342.257 3 ↓
Hi High (pH 8-9.5) 2.08 5.68 -36.98 3 4 1 49 342.257 3 ↓

Analogs

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Popular Name: (2R)-2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-piperidyl)ethanamine (2R)-2-(8-bromo-2,3-dihydro-1,4-…

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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) 2.08 6.03 -124.65 4 4 2 51 343.265 3 ↓
Hi High (pH 8-9.5) 2.08 4.17 -48.28 3 4 1 49 342.257 3 ↓
Hi High (pH 8-9.5) 2.08 6.3 -33.11 3 4 1 49 342.257 3 ↓

Analogs

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Popular Name: N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidyl]methyl]-2,2-dimethyl-propanamide N-[[(3S)-1-(2,3-dihydro-1,4-benz…

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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) 3.16 8.5 -47.47 2 5 1 52 347.479 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidyl]methyl]-2,2-dimethyl-propanamide N-[[(3R)-1-(2,3-dihydro-1,4-benz…

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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) 3.16 8.5 -47.6 2 5 1 52 347.479 5 ↓

Analogs

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Popular Name: 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidyl]methyl]-3-isopropyl-urea 1-[[(3S)-1-(2,3-dihydro-1,4-benz…

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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 6.76 -47.9 3 6 1 64 348.467 5 ↓

Analogs

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Popular Name: 1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidyl]methyl]-3-isopropyl-urea 1-[[(3R)-1-(2,3-dihydro-1,4-benz…

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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 6.76 -47.96 3 6 1 64 348.467 5 ↓

Parameters Provided:

ring.id = 110117
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 = 110117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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