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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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 -1.54 -64.19 1 7 -1 96 352.75 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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 -1.86 -58.4 1 7 -1 96 352.75 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 2.09 -2.74 -59.06 1 5 -1 78 320.752 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 2.09 -2.73 -57.26 1 5 -1 78 320.752 5 ↓

    Analogs

    36155301
    36155301

    Draw Identity 99% 90% 80% 70%


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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 6.31 -67.02 2 7 0 98 291.307 6 ↓
    Lo Low (pH 4.5-6) -0.44 4.26 -49.63 3 7 1 95 292.315 6 ↓

    Analogs

    36155299
    36155299

    Draw Identity 99% 90% 80% 70%


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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 5.88 -78.53 2 7 0 98 291.307 6 ↓
    Lo Low (pH 4.5-6) -0.44 3.89 -44.18 3 7 1 95 292.315 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6R)-6-(1-naphthylcarbamoyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-(1-naphthylcarba…

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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 6.82 -63.42 1 5 -1 78 308.313 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5R,6R)-6-(1-naphthylcarbamoyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5R,6R)-6-(1-naphthylcarba…

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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 6.52 -53.59 1 5 -1 78 308.313 3 ↓

    Analogs

    3634285
    3634285
    4168329
    4168329

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,4R,5S,6R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-carboxyl (1S,4R,5S,6R)-6-(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) 0.81 3.51 -61 1 7 -1 97 316.289 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4S,5S,6S)-6-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-carboxylic (1R,4S,5S,6S)-6-(phenylcarbamoyl…

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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) 1.30 4.94 -52.03 1 5 -1 78 258.253 3 ↓

    Analogs

    40767528
    40767528
    40767531
    40767531

    Draw Identity 99% 90% 80% 70%

    Popular Name: phenyl phenyl

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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) 3.54 5.27 -18.44 2 6 0 93 436.485 5 ↓

    Analogs

    40767420
    40767420

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1R,4R,5S)-5-(benzenesulfonyl)-2-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-3-yl]phenol 4-[(1R,4R,5S)-5-(benzenesulfonyl…

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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) 2.98 5.02 -16.33 2 5 0 84 420.486 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE DIETHYL (1R,2S,3R,4S)-5,6-BIS(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) 3.45 6.74 -11.31 2 7 0 102 424.449 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: diethyl diethyl

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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) 3.45 7.9 -16.68 2 7 0 102 424.449 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: diethyl diethyl

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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) 3.45 7.28 -10.83 2 7 0 102 424.449 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: phenyl phenyl

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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) 4.08 7.04 -16.89 1 6 0 82 450.512 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: phenyl phenyl

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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) 4.08 7.43 -18.59 1 6 0 82 450.512 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1R,3R,4R)-3-(benzenesulfonyl)-5-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-6-yl]phenol 4-[(1R,3R,4R)-3-(benzenesulfonyl…

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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) 3.52 7.1 -13.22 1 5 0 73 434.513 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1R,3S,4R)-3-(benzenesulfonyl)-5-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-6-yl]phenol 4-[(1R,3S,4R)-3-(benzenesulfonyl…

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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) 3.52 7.14 -16.26 1 5 0 73 434.513 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-hydroxyphenyl) (4-hydroxyphenyl)

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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) 4.02 8.1 -15.56 1 5 0 73 420.486 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 2.05 -2.43 -54.97 1 5 -1 78 266.317 7 ↓

    Analogs

    4168332
    4168332
    13427294
    13427294
    3634285
    3634285

    Draw Identity 99% 90% 80% 70%


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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) 0.81 4.42 -61.37 1 7 -1 97 316.289 3 ↓

    Analogs

    13427294
    13427294
    3634285
    3634285
    4168329
    4168329

    Draw Identity 99% 90% 80% 70%


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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) 0.81 4.07 -59.71 1 7 -1 97 316.289 3 ↓

    Analogs

    4373737
    4373737
    8764618
    8764618
    8764619
    8764619
    12897225
    12897225
    12897229
    12897229

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-furylmethyl)-N'-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5,6-dicarboxamide N-(2-furylmethyl)-N'-(4-methoxyp…

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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) 1.88 -2.77 -23.04 2 7 0 89 368.389 6 ↓

    Analogs

    4373737
    4373737
    876908
    876908

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-furylmethyl)-N'-(2-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5,6-dicarboxamide N-(2-furylmethyl)-N'-(2-methoxyp…

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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) 1.83 -2.47 -20.13 2 7 0 89 368.389 6 ↓

    Analogs

    4373737
    4373737
    8764618
    8764618
    8764619
    8764619
    12897225
    12897225
    12897229
    12897229

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-(4-ethoxyphenyl)-N-(2-furylmethyl)-7-oxabicyclo[2.2.1]hept-2-ene-5,6-dicarboxamide N'-(4-ethoxyphenyl)-N-(2-furylme…

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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) 2.25 -2.75 -22.83 2 7 0 89 382.416 7 ↓

    Analogs

    4373737
    4373737
    8764618
    8764618
    8764619
    8764619
    12897225
    12897225
    12897229
    12897229

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-(4-ethoxyphenyl)-N-(2-furylmethyl)-7-oxabicyclo[2.2.1]hept-2-ene-5,6-dicarboxamide N'-(4-ethoxyphenyl)-N-(2-furylme…

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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) 2.25 -2.75 -13.55 2 7 0 89 382.416 7 ↓

    Analogs

    13675698
    13675698
    28638220
    28638220

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(1S,4S,5R)-5-(benzenesulfonyl)-2-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-3-yl]phenol 4-[(1S,4S,5R)-5-(benzenesulfonyl…

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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) 2.98 4.95 -16.7 2 5 0 84 420.486 4 ↓

    Analogs

    13675734
    13675734
    28639098
    28639098

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1S,4S,5R)-5-(benzenesulfonyl)-2-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-3-yl]phenol 3-[(1S,4S,5R)-5-(benzenesulfonyl…

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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 4.94 -16.31 2 5 0 84 420.486 4 ↓

    Analogs

    40767531
    40767531
    13675747
    13675747
    13675694
    13675694

    Draw Identity 99% 90% 80% 70%

    Popular Name: phenyl phenyl

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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) 4.50 10.98 -15.73 0 4 0 53 404.487 5 ↓

    Analogs

    40767528
    40767528
    13675747
    13675747
    13675694
    13675694

    Draw Identity 99% 90% 80% 70%

    Popular Name: phenyl phenyl

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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) 4.50 10.65 -15.15 0 4 0 53 404.487 5 ↓

    Analogs

    38580908
    38580908
    12954792
    12954792

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid 3-[(tert-butoxycarbonyl)amino]-7…

    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) 2.74 3.59 -47.4 1 6 -1 88 254.262 4 ↓

    Analogs

    12954792
    12954792
    38580907
    38580907

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid 3-[(tert-butoxycarbonyl)amino]-7…

    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) 2.74 3.45 -52.46 1 6 -1 88 254.262 4 ↓

    Parameters Provided:

    ring.id = 4454
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 = 4454 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=4454&filter.purchasability=annotated

    Embed Link to Results

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