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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%

    Popular Name: {4-[(5-(4-chlorophenyl)-6-(ethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid {4-[(5-(4-chlorophenyl)-6-(ethox…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.22 Binding ≤ 10μM
    PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 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) 5.62 14.5 -48.94 0 8 -1 110 511.963 8 ↓

    Analogs

    8425894
    8425894
    8425895
    8425895

    Draw Identity 99% 90% 80% 70%

    Popular Name: {4-[(5-(4-chlorophenyl)-6-(ethoxycarbonyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2(3H)-ylidene)methyl]phenoxy}acetic acid {4-[(5-(4-chlorophenyl)-6-(ethox…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.22 Binding ≤ 10μM
    PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 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) 5.62 14.48 -48.78 0 8 -1 110 511.963 8 ↓

    Analogs

    871881
    871881

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[(E)-(2-amino-3,7-dicyano-4,6-dimethyl-cyclopenta[e]pyridin-5-ylidene)methyl]-2-furyl]-2-chloro 4-[5-[(E)-(2-amino-3,7-dicyano-4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 2600 0.24 Binding ≤ 10μM
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3870 0.24 Binding ≤ 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) 4.81 10.84 -61.32 2 7 -1 140 441.854 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-propyl]phenyl] [3-[3-[(3S)-3-(methylcarbamoyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.22 Binding ≤ 10μM
    PP1A-2-E Serine/threonine Protein Phosphatase PP1-alpha Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.21 Binding ≤ 10μM
    PP1G-2-E Serine/threonine Protein Phosphatase PP1-gamma Catalytic Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.21 Binding ≤ 10μM
    PPAC-1-E Low Molecular Weight Phosphotyrosine Protein Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 4800 0.22 Binding ≤ 10μM
    PTN2-1-E T-cell Protein-tyrosine Phosphatase (cluster #1 Of 3), Eukaryotic Eukaryotes 9900 0.21 Binding ≤ 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) -3.75 0.27 -98.84 3 12 -2 188 510.55 8 ↓
    Hi High (pH 8-9.5) -3.75 0.34 -185.53 2 12 -3 190 509.542 8 ↓
    Hi High (pH 8-9.5) -3.75 0.34 -189.06 2 12 -3 190 509.542 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-((2-(3,5-dibromo-4-hydroxyphenyl)ethyl)amino)-5,8-quinolinedione; nsc668394 7-((2-(3,5-dibromo-4-hydroxyphen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.30 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.36 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.30 Binding ≤ 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) 4.25 3.23 -41.73 1 5 -1 86 451.094 3 ↓
    Hi High (pH 8-9.5) 4.25 3.99 -92.12 0 5 -2 88 450.086 3 ↓
    Hi High (pH 8-9.5) 3.28 5.32 -46.11 0 5 -1 82 451.094 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: NSC 663284 NSC 663284

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.45 Binding ≤ 10μM
    MPIP3-2-E Dual Specificity Phosphatase Cdc25C (cluster #2 Of 2), Eukaryotic Eukaryotes 89 0.45 Binding ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2300 0.36 Functional ≤ 10μM
    Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.36 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) 0.42 1.28 -9.59 0 6 0 72 321.764 3 ↓
    Mid Mid (pH 6-8) 0.42 1.17 -10.76 0 6 0 72 321.764 3 ↓
    Lo Low (pH 4.5-6) 0.42 3.55 -37.71 1 6 1 73 322.772 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: {[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]thio}acetic acid {[4-(2,5-dimethyl-1H-pyrrol-1-yl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2090 0.44 Binding ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4600 0.42 Binding ≤ 10μM
    Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.42 Binding ≤ 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) 2.32 9.44 -43.47 0 3 -1 45 260.338 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[5-(2-nitrophenyl)-2-furyl]prop-2-enamide (E)-N-[4-(1,3-benzoxazol-2-yl)ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1760 0.24 Binding ≤ 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) 6.09 11.7 -21.94 1 8 0 114 451.438 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-4-oxo-5-[[1-phenyl-3-[4-(1-piperidylsulfonyl)phenyl]pyrazol-4-yl]methylene]-2-thioxo-thiazol 2-[(5Z)-4-oxo-5-[[1-phenyl-3-[4-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.19 Binding ≤ 10μM
    DUS3-2-E Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 270 0.23 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 2200 0.20 Binding ≤ 10μM
    PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.20 Binding ≤ 10μM
    PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.20 Binding ≤ 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) 0.52 8.73 -53.3 0 10 -1 134 617.776 8 ↓

    Analogs

    2395351
    2395351
    19878963
    19878963

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-4-oxo-5-[[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylene]-2-thioxo-thiazolidin-3-yl]ethanesulfon 2-[(5Z)-4-oxo-5-[[1-phenyl-3-(p-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-2-E Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 3100 0.24 Binding ≤ 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) 0.75 9.44 -50.62 0 7 -1 97 484.604 6 ↓

    Analogs

    6645245
    6645245

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5E)-5-[(5-iodo-2-furyl)methylene]-1-(4-methoxyphenyl)-2-thioxo-hexahydropyrimidine-4,6-quinone (5E)-5-[(5-iodo-2-furyl)methylen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4440 0.31 Binding ≤ 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) 2.50 -0.74 -11.83 1 6 0 77 454.245 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-th 2-[(5Z)-5-[[3-[4-[(4-chloropheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.22 Binding ≤ 10μM
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.27 Binding ≤ 10μM
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2400 0.20 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 460 0.22 Binding ≤ 10μM
    PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.22 Binding ≤ 10μM
    PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 460 0.22 Binding ≤ 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) 2.63 12.53 -51.54 0 8 -1 106 611.146 9 ↓

    Analogs

    35517797
    35517797
    1452085
    1452085

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-4-thioxo-thiazolidin-2-one (5Z)-5-[[5-(4-nitrophenyl)-2-fur…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1860 0.36 Binding ≤ 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) 2.96 7.53 -19.75 1 6 0 92 332.362 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[3-(4-benzyloxyphenyl)-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]e 2-[(5Z)-5-[[3-(4-benzyloxyphenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 780 0.22 Binding ≤ 10μM
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 78 0.26 Binding ≤ 10μM
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.20 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.21 Binding ≤ 10μM
    PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 Binding ≤ 10μM
    PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.22 Binding ≤ 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) 1.95 12.04 -51.46 0 8 -1 106 576.701 9 ↓

    Analogs

    441051
    441051

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-chlorophenyl)-5-(1H-pyrrol-2-ylmethylene)-2-thioxo-hexahydropyrimidine-4,6-dione 1-(3-chlorophenyl)-5-(1H-pyrrol-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3490 0.35 Binding ≤ 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) 2.45 6.85 -44.38 1 5 -1 74 330.776 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2940 0.29 Binding ≤ 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) 5.18 -0.62 -18.47 2 3 0 37 368.461 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-th 2-[(5Z)-5-[[3-[4-[(2-chloropheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 470 0.22 Binding ≤ 10μM
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.25 Binding ≤ 10μM
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.19 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 590 0.22 Binding ≤ 10μM
    PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.21 Binding ≤ 10μM
    PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.23 Binding ≤ 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) 2.58 12.62 -50.63 0 8 -1 106 611.146 9 ↓

    Analogs

    19912604
    19912604
    2395351
    2395351

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]eth 2-[(5Z)-5-[[3-(4-methoxyphenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.24 Binding ≤ 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) 0.36 -6.55 -51.07 0 8 -1 106 500.603 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MES MES

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 5100 0.19 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.24 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 8700 0.19 Binding ≤ 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) 1.48 3.16 -41.83 4 12 -1 190 519.49 7 ↓

    Analogs

    5339636
    5339636
    6127508
    6127508

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,4-dimethoxy-9,10-dihydroanthracene-9,10-dione 1,4-dimethoxy-9,10-dihydroanthra…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-3-E Dual Specificity Protein Phosphatase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 3070 0.39 Binding ≤ 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) 3.69 8.11 -14.1 0 4 0 53 268.268 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2640 0.35 Binding ≤ 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) 1.91 5.84 -8.31 1 7 0 94 364.155 4 ↓
    Hi High (pH 8-9.5) 1.91 5.7 -32.6 0 7 -1 92 363.147 4 ↓
    Mid Mid (pH 6-8) 1.91 5.68 -32.73 0 7 -1 92 363.147 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-th 2-[(5Z)-5-[[3-[4-[(2-fluoropheny…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.22 Binding ≤ 10μM
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 74 0.25 Binding ≤ 10μM
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.19 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 420 0.22 Binding ≤ 10μM
    PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.21 Binding ≤ 10μM
    PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.22 Binding ≤ 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) 2.07 12.21 -50.97 0 8 -1 106 594.691 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[3-(4-morpholinosulfonylphenyl)-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-thiazolid 2-[(5Z)-5-[[3-(4-morpholinosulfo…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-2-E Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 2400 0.20 Binding ≤ 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) -0.54 6.28 -54.68 0 11 -1 144 619.748 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]etha 2-[(5Z)-5-[[3-(4-chlorophenyl)-1…

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    Vendors

    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-2-E Dual Specificity Protein Phosphatase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.25 Binding ≤ 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) 0.98 9.3 -50.14 0 7 -1 97 505.022 6 ↓

    Analogs

    2967486
    2967486

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[5-(3-chlorophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]ethanesulfonate 2-[(5Z)-5-[[5-(3-chlorophenyl)-2…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3130 0.30 Binding ≤ 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) 0.81 -7.13 -52.2 0 6 -1 92 428.92 5 ↓

    Analogs

    4077011
    4077011
    33861928
    33861928

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[(5Z)-4-keto-5-[(E)-3-phenylprop-2-enylidene]-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionate (2R)-2-[(5Z)-4-keto-5-[(E)-3-phe…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-3-E Dual Specificity Protein Phosphatase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 2010 0.30 Binding ≤ 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) 3.69 0.11 -60.35 0 4 -1 62 394.497 6 ↓

    Analogs

    33861928
    33861928
    1269245
    1269245

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(5-cinnamylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-3-phenyl-propanoic 2-(5-cinnamylidene-4-oxo-2-thiox…

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    Vendors

    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-3-E Dual Specificity Protein Phosphatase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 2010 0.30 Binding ≤ 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) 3.69 0.12 -60.38 0 4 -1 62 394.497 6 ↓

    Parameters Provided:

    annotation.name = DUS3_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DUS3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=DUS3_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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