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    Analogs

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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4600 0.53 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) 1.14 4.23 -7.59 0 3 0 47 228.034 0 ↓

    Analogs

    5724366
    5724366

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,8-Dihydroxy-1,4-naphthoquinone 5,8-Dihydroxy-1,4-naphthoquinone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9370 0.50 Binding ≤ 10μM
    DUS6-1-E Dual Specificity Protein Phosphatase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.52 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
    Q9BEG3-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.55 Functional ≤ 10μM
    Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.62 Functional ≤ 10μM
    Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 80 0.71 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) 1.13 2.17 -9.54 2 4 0 75 190.154 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quinoline-5,8-dione Quinoline-5,8-dione

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.64 Binding ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 519 0.73 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) -0.07 0.32 -9.94 0 3 0 47 159.144 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6,7-dichloroisoquinoline-5,8-dione 6,7-dichloroisoquinoline-5,8-dione

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.58 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) 1.78 0.2 -4.84 0 3 0 47 228.034 0 ↓

    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: 2-[[4-allyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone 2-[[4-allyl-5-(3-chlorophenyl)-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3280 0.28 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4670 0.28 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) 3.97 7.88 -14.34 2 6 0 88 401.875 7 ↓
    Hi High (pH 8-9.5) 3.97 8.81 -47.57 1 6 -1 91 400.867 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione 2,3-Bis(2-hydroxyethylthio)-1,4-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.37 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3770 0.38 Binding ≤ 10μM
    MPIP3-2-E Dual Specificity Phosphatase Cdc25C (cluster #2 Of 2), Eukaryotic Eukaryotes 57 0.51 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.39 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8500 0.35 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) 1.13 2.29 -10.08 2 4 0 75 310.396 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Juglone Juglone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1980 0.61 Binding ≤ 10μM
    Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 800 0.66 Functional ≤ 10μM
    Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 1400 0.63 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) 1.40 3.54 -8.75 1 3 0 54 174.155 0 ↓
    Hi High (pH 8-9.5) 1.40 4.54 -46.63 0 3 -1 57 173.147 0 ↓

    Analogs

    1237523
    1237523

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[4-(4-chlorophenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone 2-[[4-(4-chlorophenyl)-5-(p-toly…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.27 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.26 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) 5.07 -1.08 -14.04 2 6 0 88 451.935 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-Bis(mercaptoacetic acid)-1,4-naphthalenedione 2,3-Bis(mercaptoacetic acid)-1,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1750 0.37 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) 0.88 7.02 -112.56 0 6 -2 114 336.346 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Vitamin ks-ii Vitamin ks-ii

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4550 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) 1.92 7.49 -50.03 0 4 -1 74 275.305 4 ↓

    Analogs

    2163434
    2163434

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC009074 DNC009074

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.57 Binding ≤ 10μM
    DUS6-1-E Dual Specificity Protein Phosphatase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.55 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.61 Binding ≤ 10μM
    PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
    Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 370 0.60 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) 2.03 1.93 -10.73 0 3 0 43 202.209 2 ↓

    Analogs

    39866685
    39866685
    5376740
    5376740
    5376748
    5376748

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(3,4-dimethylphenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazolidin-4-one (2E,5Z)-2-(3,4-dimethylphenyl)im…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7100 0.31 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 5440 0.32 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) 5.30 9.26 -11.17 1 4 0 58 324.405 3 ↓
    Mid Mid (pH 6-8) 4.81 8.79 -48.19 0 4 -1 57 323.397 4 ↓

    Analogs

    5376767
    5376767

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(4-fluorophenyl)imino-5-(2-thienylmethylene)thiazol-4-ol (2E,5Z)-2-(4-fluorophenyl)imino-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 8900 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) 4.21 7.01 -37.47 0 3 -1 44 303.363 3 ↓
    Ref Reference (pH 7) 4.70 7.56 -6.83 1 3 0 45 304.371 2 ↓
    Hi High (pH 8-9.5) 5.16 5.08 -43.24 0 3 -1 48 303.363 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-2-[(3,5-dichlorophenyl)amino]-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazol-4-one (5Z)-2-[(3,5-dichlorophenyl)amin…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.33 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.34 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) 5.27 9.05 -15.45 1 4 0 55 365.241 4 ↓

    Analogs

    16666712
    16666712

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,4-dichlorophenyl)imino-5-(1H-indol-3-ylmethylene)thiazolidin-4-one 2-(2,4-dichlorophenyl)imino-5-(1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 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) 5.58 8.87 -38.34 1 4 -1 60 387.271 3 ↓
    Lo Low (pH 4.5-6) 5.59 9.48 -15.08 2 4 0 58 388.279 3 ↓

    Analogs

    5376752
    5376752

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(2,4-dichlorophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazol-4-ol (2E,5Z)-2-(2,4-dichlorophenyl)im…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 6700 0.31 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.33 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) 5.27 8.7 -39.95 0 4 -1 57 364.233 4 ↓
    Ref Reference (pH 7) 5.76 9.08 -9.84 1 4 0 58 365.241 3 ↓

    Analogs

    1260961
    1260961

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dihydroxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[[4-(4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 9200 0.22 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 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) 4.45 -0.92 -15.63 2 7 0 97 447.516 7 ↓

    Analogs

    2596377
    2596377
    1260822
    1260822

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone 2-[[5-(4-chlorophenyl)-4-phenyl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.27 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) 4.63 -1.41 -14.35 2 6 0 88 437.908 6 ↓

    Analogs

    16669657
    16669657

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(3-bromophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazol-4-ol (2E,5Z)-2-(3-bromophenyl)imino-5…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7700 0.33 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 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) 4.77 8.18 -42.18 0 4 -1 57 374.239 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-fluoro-N-[3-[5-[[2-keto-2-(4-nitrophenyl)ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide 2-fluoro-N-[3-[5-[[2-keto-2-(4-n…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 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) 4.58 2 -29.71 1 9 0 122 491.504 8 ↓

    Analogs

    19911459
    19911459

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-2-(3-chloroanilino)-5-[(Z)-2-methyl-3-phenyl-prop-2-enylidene]thiazol-4-one (5Z)-2-(3-chloroanilino)-5-[(Z)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.32 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) 6.11 10.23 -43.77 0 3 -1 44 353.854 4 ↓
    Mid Mid (pH 6-8) 6.11 10.65 -19.18 1 3 0 42 354.862 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dimethylphenyl)amino-5-(2-methyl-3-phenyl-prop-2-enylidene)-thiazol-4-one 2-(3,4-dimethylphenyl)amino-5-(2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 8100 0.29 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.32 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) 6.28 0.32 -14.93 1 3 0 41 348.471 4 ↓

    Analogs

    39869651
    39869651

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(3-hydroxyphenyl)imino-5-(2-thienylmethylene)thiazol-4-ol (2E,5Z)-2-(3-hydroxyphenyl)imino…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7800 0.36 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 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) 4.04 4.62 -8.98 2 4 0 65 302.38 2 ↓
    Ref Reference (pH 7) 3.55 4.09 -40.91 1 4 -1 64 301.372 3 ↓
    Hi High (pH 8-9.5) 4.50 2.83 -46.44 1 4 -1 69 301.372 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-2-(2-chloroanilino)-5-[(Z)-2-methyl-3-phenyl-prop-2-enylidene]-2-thiazolin-4-one (5Z)-2-(2-chloroanilino)-5-[(Z)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3900 0.32 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) 6.08 0.02 -10.98 1 3 0 41 354.862 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,5-dichlorophenyl)amino-5-(2-methyl-3-phenyl-prop-2-enylidene)-thiazol-4-one 2-(3,5-dichlorophenyl)amino-5-(2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.30 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.33 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) 6.74 -0.65 -13.84 1 3 0 41 389.307 4 ↓

    Analogs

    5376774
    5376774
    5376776
    5376776
    5634863
    5634863
    12032485
    12032485
    12032490
    12032490

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chlorophenyl)imino-5-(2-thienylmethylene)thiazolidin-4-one 2-(4-chlorophenyl)imino-5-(2-thi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.37 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) 5.22 8.01 -6.55 1 3 0 45 320.826 2 ↓
    Ref Reference (pH 7) 4.73 7.47 -37.49 0 3 -1 44 319.818 3 ↓
    Hi High (pH 8-9.5) 5.68 6.2 -42.39 0 3 -1 48 319.818 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Anthraquinone Anthraquinone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 9510 0.44 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5000 0.46 Functional ≤ 10μM
    Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 580 0.55 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) 3.67 7.32 -7.86 0 2 0 34 208.216 0 ↓

    Analogs

    1276363
    1276363
    1287774
    1287774
    1260961
    1260961

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[[5-(4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.26 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) 4.00 -1.23 -15.98 2 7 0 97 433.489 7 ↓

    Analogs

    5376627
    5376627
    5376628
    5376628

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(3,5-dichlorophenyl)imino-5-(1H-indol-3-ylmethylene)thiazol-4-ol (2E,5Z)-2-(3,5-dichlorophenyl)im…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.32 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) 6.08 9.27 -7.96 2 4 0 61 388.279 2 ↓
    Ref Reference (pH 7) 5.58 8.74 -38.89 1 4 -1 60 387.271 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-3-cyano-pyrrolo[3,2-b]quinoxalin-2-yl)benzenesulfonamide N-(1-benzyl-3-cyano-pyrrolo[3,2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.24 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 200 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) 4.49 10.84 -54.49 0 7 -1 103 438.492 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-1-piperonyl-pyrrolo[3,2-b]quinoxaline-3-carbonitrile 2-amino-1-piperonyl-pyrrolo[3,2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.27 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) 3.09 -1.14 -19.16 2 7 0 99 343.346 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-1-(4-phenylphenyl)ethanone 2-[[4-methyl-5-(4-pyridyl)-1,2,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.27 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) 4.15 1.33 -13.34 0 5 0 60 386.48 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzylpyrrolo[2,3-b]quinoxalin-2-yl)benzenesulfonamide N-(1-benzylpyrrolo[2,3-b]quinoxa…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.26 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 210 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) 4.80 10.34 -52.33 0 6 -1 79 413.482 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,3E)-2-chloro-3-[2-(4-fluorophenyl)ethylimino]tetralin-1,4-dione (2S,3E)-2-chloro-3-[2-(4-fluorop…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3900 0.33 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 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) 3.29 8.44 -6.71 0 3 0 47 329.758 3 ↓
    Mid Mid (pH 6-8) 3.29 8.34 -8.39 0 3 0 47 329.758 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(4-nitrophenyl)ethanone 2-[[5-(3-chlorophenyl)-4-methyl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 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) 4.25 1.94 -15.29 0 7 0 93 388.836 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,4-Naphthoquinone 1,4-Naphthoquinone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8450 0.59 Binding ≤ 10μM
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 990 0.70 Binding ≤ 10μM
    MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 380 0.75 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.65 Binding ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 127 0.80 Functional ≤ 10μM
    Z81034-10-O A2780 (Ovarian Carcinoma Cells) (cluster #10 Of 10), Other Other 2300 0.66 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) 1.67 5.04 -6.65 0 2 0 34 158.156 0 ↓

    Analogs

    1874920
    1874920
    5987855
    5987855

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dihydroxyphenyl)-2-[[4-phenyl-5-(p-tolyl)-1,2,4-triazol-3-yl]thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[[4-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 7100 0.24 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.26 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) 4.39 10.03 -15.83 2 6 0 88 417.49 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(4-phenylphenyl)ethanone 2-[[5-(2-furyl)-4-methyl-1,2,4-t…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 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) 4.58 12.75 -13.2 0 5 0 61 375.453 6 ↓

    Analogs

    39863746
    39863746
    39864224
    39864224
    39864325
    39864325
    39864423
    39864423
    5375836
    5375836

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-2-[(2-chlorophenyl)amino]-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazol-4-one (5Z)-2-[(2-chlorophenyl)amino]-5…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 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) 5.11 8.57 -11.6 1 4 0 58 330.796 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]ethanone 1-(4-chlorophenyl)-2-[[4-ethyl-5…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 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) 3.62 0.89 -12.52 0 5 0 60 358.854 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E)-2-benzal-1,3-diketo-indane-5-carboxylate (2E)-2-benzal-1,3-diketo-indane-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 8600 0.34 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) 2.78 9.35 -47.84 0 4 -1 74 277.255 2 ↓

    Analogs

    39864224
    39864224

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(3-chlorophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazolidin-4-one (2E,5Z)-2-(3-chlorophenyl)imino-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 9100 0.32 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 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) 5.13 8.55 -10.74 1 4 0 58 330.796 3 ↓
    Ref Reference (pH 7) 4.64 8.08 -42.21 0 4 -1 57 329.788 4 ↓

    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

    4937944
    4937944
    4937948
    4937948

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-3-phenyl-propanoic 2-[(3-chloro-1,4-dioxo-2-naphthy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 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
    Mid Mid (pH 6-8) 0.91 9.18 -55.16 0 5 -1 87 354.769 4 ↓

    Analogs

    2347372
    2347372
    2347373
    2347373
    4937944
    4937944

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[[(3S)-3-chloro-1,4-dioxo-tetralin-2-ylidene]amino]-3-phenyl-propanoic (2S)-2-[[(3S)-3-chloro-1,4-dioxo…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 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) 0.91 9.24 -53.07 0 5 -1 87 354.769 4 ↓

    Analogs

    5376750
    5376750

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E,5Z)-2-(2,3-dichlorophenyl)imino-5-[(E)-3-(2-furyl)prop-2-enylidene]thiazolidin-4-one (2E,5Z)-2-(2,3-dichlorophenyl)im…

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    Vendors

    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 6200 0.32 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 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) 5.25 8.65 -41.45 0 4 -1 57 364.233 4 ↓
    Ref Reference (pH 7) 5.74 9.16 -11.63 1 4 0 58 365.241 3 ↓

    Analogs

    3063275
    3063275

    Draw Identity 99% 90% 80% 70%

    Popular Name: Menadione Menadione

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    Vendors

    And 56 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.64 Binding ≤ 10μM
    MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3380 0.59 Binding ≤ 10μM
    ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 190 0.72 ADME/T ≤ 10μM
    Z80800-2-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #2 Of 2), Other Other 6200 0.56 Functional ≤ 10μM
    Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2600 0.60 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3700 0.58 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) 2.04 5.73 -6.36 0 2 0 34 172.183 0 ↓

    Parameters Provided:

    target.name = MPIP2-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'MPIP2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=MPIP2-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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