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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    896731
    896731

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zileuton Zileuton

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 830 0.53 Binding ≤ 10μM
    LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.56 Binding ≤ 10μM
    LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.53 Functional ≤ 10μM
    LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 500 0.55 Functional ≤ 10μM
    Z100741-2-O MC9 (Mast Cells) (cluster #2 Of 2), Other Other 550 0.55 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 700 0.54 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2400 0.49 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2000 0.50 Functional ≤ 10μM
    Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.61 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 140 0.60 Binding ≤ 1μM
    LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 500 0.55 Binding ≤ 1μM
    LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 420 0.56 Binding ≤ 1μM
    LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 140 0.60 Binding ≤ 10μM
    LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 500 0.55 Binding ≤ 10μM
    CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 1500 0.51 Binding ≤ 10μM
    LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 1500 0.51 Binding ≤ 10μM
    LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 320 0.57 Functional ≤ 10μM
    LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1250 0.52 Functional ≤ 10μM
    Z50587 Z50587 Homo Sapiens 1060 0.52 Functional ≤ 10μM
    LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 850 0.53 Functional ≤ 10μM
    Z100741 Z100741 MC9 (Mast Cells) 550 0.55 Functional ≤ 10μM
    Z50594 Z50594 Mus Musculus 1200 0.52 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 2000 0.50 Functional ≤ 10μM
    Z80419 Z80419 RBL-1 (Basophilic Leukemia Cells) 100 0.61 Functional ≤ 10μM

    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) 2.47 2.54 -10.68 3 4 0 67 236.296 2 ↓
    Hi High (pH 8-9.5) 2.47 3.13 -43.84 2 4 -1 69 235.288 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-chlorobenzothiophen-2-yl)-(trimethylBLAHyl)methanone (3-chlorobenzothiophen-2-yl)-(tr…

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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) 5.25 1.11 -10.55 0 3 0 34 356.878 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 2-(acetylamino)-6-bromo-7-methoxy-1-benzothiophene-3-carboxylate ethyl 2-(acetylamino)-6-bromo-7-…

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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) 3.15 6.59 -10.68 1 5 0 65 372.24 5 ↓

    Analogs

    12515632
    12515632
    4276178
    4276178
    12515248
    12515248

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-6-methyl-N-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzothiophene-2-carboxamide 3-chloro-6-methyl-N-[5-(4-nitrop…

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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) 5.02 6.76 -14.24 1 8 0 114 414.83 4 ↓
    Mid Mid (pH 6-8) 5.09 3.91 -46.25 0 8 -1 120 413.822 4 ↓

    Analogs

    43608468
    43608468

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(S)-benzothiophen-2-yl(2-furyl)methyl]propan-1-amine N-[(S)-benzothiophen-2-yl(2-fury…

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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) 4.62 9.26 -36.56 2 2 1 30 272.393 5 ↓
    Hi High (pH 8-9.5) 4.62 8.1 -6.05 1 2 0 25 271.385 5 ↓

    Analogs

    43608465
    43608465

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(R)-benzothiophen-2-yl(2-furyl)methyl]propan-1-amine N-[(R)-benzothiophen-2-yl(2-fury…

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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) 4.62 9.26 -36.59 2 2 1 30 272.393 5 ↓
    Hi High (pH 8-9.5) 4.62 8.02 -6.39 1 2 0 25 271.385 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-furylmethylcarbamoylmethyl 2-furylmethylcarbamoylmethyl

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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) 2.74 7.42 -14.49 1 6 0 78 377.393 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzothiazol-2-ylmethyl benzothiazol-2-ylmethyl

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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) 4.73 9.65 -13.75 0 4 0 48 387.457 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: propylcarbamoylmethyl propylcarbamoylmethyl

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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 -0.3 -14.3 1 5 0 64 339.388 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(1-cyclohexenyl)ethylcarbamoyl]ethyl 1-[2-(1-cyclohexenyl)ethylcarbam…

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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) 4.82 0.1 -14.95 1 5 0 64 419.518 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(1-cyclohexenyl)ethylcarbamoyl]ethyl 1-[2-(1-cyclohexenyl)ethylcarbam…

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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) 4.82 0.03 -14.51 1 5 0 64 419.518 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2-dimethylpropylcarbamoylmethyl 1,2-dimethylpropylcarbamoylmethyl

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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) 3.53 8.58 -13.91 1 5 0 65 367.442 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2-dimethylpropylcarbamoylmethyl 1,2-dimethylpropylcarbamoylmethyl

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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) 3.53 8.3 -13.67 1 5 0 65 367.442 8 ↓

    Analogs

    51726415
    51726415

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzothiophen-2-yl-(5-methyl-2-furyl)methanone benzothiophen-2-yl-(5-methyl-2-f…

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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 8.47 -8.53 0 2 0 30 242.299 2 ↓

    Analogs

    15043129
    15043129

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,7-dibromobenzothiophen-4-ol 5,7-dibromobenzothiophen-4-ol

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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) 4.14 -2.86 -4.3 1 1 0 20 307.994 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzothiophen-2-yl-(2,5-dimethyl-3-furyl)methanone benzothiophen-2-yl-(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) 3.99 8.9 -7.95 0 2 0 30 256.326 2 ↓

    Analogs

    31948397
    31948397

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-hexyl-benzothiophene-2-carboxamide 3-chloro-N-hexyl-benzothiophene-…

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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) 5.39 -1.31 -8.41 1 2 0 29 295.835 6 ↓

    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) 3.11 -5.13 -15.66 0 5 0 57 393.317 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-ethoxycarbonyl-4-fluoro-benzothiophen-3-yl)methyl (2-ethoxycarbonyl-4-fluoro-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) 4.04 3.52 -16.32 0 5 0 57 361.394 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1-propyltetrazol-5-yl)methyl (1-propyltetrazol-5-yl)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) 2.77 7.25 -15.29 1 8 0 99 393.856 8 ↓

    Analogs

    7152311
    7152311

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    Popular Name: 1-cyclopropylethylcarbamoylmethyl 1-cyclopropylethylcarbamoylmethyl

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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) 3.11 -2.5 -14.06 2 6 0 84 394.88 8 ↓

    Analogs

    7152310
    7152310

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    Popular Name: 1-cyclopropylethylcarbamoylmethyl 1-cyclopropylethylcarbamoylmethyl

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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) 3.11 -2.4 -14.32 2 6 0 84 394.88 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: pentylcarbamoylmethyl pentylcarbamoylmethyl

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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) 3.85 -2.39 -14.37 2 6 0 84 396.896 10 ↓

    Analogs

    21637610
    21637610

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-azepan-1-ylcarbonyl-1-piperidyl)-(3-methylbenzothiophen-2-yl)-methanone (4-azepan-1-ylcarbonyl-1-piperid…

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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 -0.34 -15.32 0 4 0 40 384.545 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-furylcarbonylcarbamoylmethyl 2-furylcarbonylcarbamoylmethyl

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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 1.74 -19.57 1 6 0 85 347.323 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-furylcarbonylcarbamoylmethyl 2-furylcarbonylcarbamoylmethyl

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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) 2.87 1.84 -19.61 1 6 0 85 361.35 5 ↓

    Analogs

    8981068
    8981068

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(carbamoyl-phenyl-methyl)-3-methyl-benzothiophene-2-carboxamide N-(carbamoyl-phenyl-methyl)-3-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) 3.03 -3.41 -13.97 3 4 0 72 324.405 4 ↓

    Analogs

    8981066
    8981066

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(carbamoyl-phenyl-methyl)-3-methyl-benzothiophene-2-carboxamide N-(carbamoyl-phenyl-methyl)-3-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) 3.03 -3.41 -13.96 3 4 0 72 324.405 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(Z)-(5,7-dimethyl-3-oxo-benzofuran-2-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(5,7-dimethyl-3-oxo-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) 6.97 15.61 -15.57 0 5 0 66 490.964 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(Z)-(5,7-dimethyl-3-oxo-benzofuran-2-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(5,7-dimethyl-3-oxo-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) 7.39 16.28 -14.8 0 5 0 66 504.991 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(Z)-(4,6-dimethyl-3-oxo-benzofuran-2-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(4,6-dimethyl-3-oxo-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) 6.97 15.6 -15.52 0 5 0 66 490.964 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(Z)-(4,6-dimethyl-3-oxo-benzofuran-2-ylidene)methyl]-2-methoxy-phenyl] [4-[(Z)-(4,6-dimethyl-3-oxo-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) 7.39 16.28 -14.79 0 5 0 66 504.991 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(3-oxobenzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(3-oxobenzofura…

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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) 6.54 15.21 -15.84 0 5 0 66 476.937 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(3-oxobenzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(3-oxobenzofura…

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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) 6.97 15.87 -15.21 0 5 0 66 490.964 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(3-oxobenzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(3-oxobenzofura…

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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) 7.20 15.7 -13.14 0 5 0 66 511.382 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(3-oxobenzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(3-oxobenzofura…

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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) 7.17 15.54 -17.12 0 5 0 66 511.382 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(5-methyl-3-oxo-benzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(5-methyl-3-oxo…

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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) 6.97 15.88 -15.52 0 5 0 66 490.964 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(5-methyl-3-oxo-benzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(5-methyl-3-oxo…

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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) 7.39 16.54 -14.96 0 5 0 66 504.991 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(4-acetylpiperazin-1-yl)-3-chloro-phenyl]-3-chloro-7-nitro-benzothiophene-2-carboxamide N-[2-(4-acetylpiperazin-1-yl)-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) 4.49 -2.38 -15.52 1 8 0 98 493.372 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(Z)-(5-chloro-3-oxo-benzofuran-2-ylidene)methyl]-2-ethoxy-phenyl] [4-[(Z)-(5-chloro-3-oxo-benzofur…

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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) 7.20 15.72 -14.69 0 5 0 66 511.382 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(5-ethyl-3-oxo-benzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(5-ethyl-3-oxo-…

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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) 7.43 16.63 -15.38 0 5 0 66 504.991 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-ethoxy-4-[(Z)-(5-ethyl-3-oxo-benzofuran-2-ylidene)methyl]phenyl] [2-ethoxy-4-[(Z)-(5-ethyl-3-oxo-…

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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) 7.86 17.28 -14.77 0 5 0 66 519.018 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(Z)-(5,6-dimethyl-3-oxo-benzofuran-2-ylidene)methyl]-2-ethoxy-phenyl] [4-[(Z)-(5,6-dimethyl-3-oxo-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) 7.34 16.41 -15.44 0 5 0 66 504.991 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[(Z)-(5,6-dimethyl-3-oxo-benzofuran-2-ylidene)methyl]-2-ethoxy-phenyl] [4-[(Z)-(5,6-dimethyl-3-oxo-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) 7.77 17.06 -14.87 0 5 0 66 519.018 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-7-nitro-N-(4-pyrrolidin-1-ylphenyl)-benzothiophene-2-carboxamide 3-chloro-7-nitro-N-(4-pyrrolidin…

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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) 5.06 -2.46 -11.19 1 6 0 78 401.875 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-benzothiophene-2-carboxamide N-[5-(3-methylsulfanylphenyl)-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) 4.37 6.59 -17.58 1 8 0 114 412.452 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-benzothiophene-2-carboxamide 3-chloro-N-[5-(2-methylsulfonylp…

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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) 3.89 -5.55 -21.5 1 7 0 102 433.898 4 ↓

    Analogs

    36652600
    36652600

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-benzothiophene-2-carboxamide 3-chloro-N-[5-(3-methylsulfonylp…

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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) 3.48 -7.02 -23.25 1 7 0 102 433.898 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-benzothiophene-2-carboxamide N-[5-(3-methylsulfonylphenyl)-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) 2.81 3.13 -24.98 1 10 0 148 444.45 5 ↓

    Analogs

    39709684
    39709684

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-benzothiophene-2-carboxamide 3-chloro-N-[5-(4-methylsulfonylp…

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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) 3.50 -7.02 -21.17 1 7 0 102 433.898 4 ↓

    Parameters Provided:

    ring.id = 558
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 = 558 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=558&filter.purchasability=annotated

    Embed Link to Results

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