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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: (Z)-2-Amino-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)thiazol-4(5H)-one (Z)-2-Amino-5-(3,5-di-tert-butyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 770 0.37 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 69 0.44 Binding ≤ 10μM
    Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 1200 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) 4.69 5.7 -18.8 3 4 0 76 332.469 3 ↓
    Hi High (pH 8-9.5) 4.69 5.77 -43.7 2 4 -1 74 331.461 3 ↓

    Analogs

    39123738
    39123738
    39289396
    39289396
    39289397
    39289397
    39289400
    39289400
    39289413
    39289413

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tenidap Tenidap

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 9000 0.34 Binding ≤ 10μM
    PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.49 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 53 0.49 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 53 0.49 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) 3.34 3.92 -48.48 2 5 -1 88 319.749 2 ↓
    Hi High (pH 8-9.5) 3.10 2.49 -120.78 1 5 -2 92 318.741 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sodium 2-(2-amino-3-benzoylphenyl)acetate Sodium 2-(2-amino-3-benzoylpheny…

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    And 26 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 200 0.49 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 200 0.49 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) 2.21 7.3 -45.51 2 4 -1 83 254.265 4 ↓

    Analogs

    5560
    5560

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ketoprofen Ketoprofen

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IL8-1-E Interleukin-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.57 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 330 0.48 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 690 0.45 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
    CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.55 Functional ≤ 10μM
    CXCR2-1-E C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.55 Functional ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.64 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.56 Functional ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 200 0.49 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) 3.59 9.65 -45.69 0 3 -1 57 253.277 4 ↓

    Analogs

    2272
    2272

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ketoprofen Ketoprofen

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 330 0.48 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 27 0.56 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 690 0.45 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
    CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.54 Functional ≤ 10μM
    CXCR2-1-E C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.54 Functional ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.64 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.56 Functional ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 200 0.49 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) 3.59 9.57 -45.96 0 3 -1 57 253.277 4 ↓

    Analogs

    5760137
    5760137
    5760156
    5760156
    5760166
    5760166
    2647
    2647

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ibuprofen Ibuprofen

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    And 77 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ALBU-1-E Serum Albumin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.52 Binding ≤ 10μM
    IL8-1-E Interleukin-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.68 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1100 0.56 Binding ≤ 10μM
    S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4700 0.50 Binding ≤ 10μM
    S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 1122 0.56 Binding ≤ 10μM
    CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.65 Functional ≤ 10μM
    CXCR2-1-E C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.65 Functional ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.62 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.62 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) 3.46 9.02 -45.75 0 2 -1 40 205.277 4 ↓

    Analogs

    5760137
    5760137
    5760156
    5760156
    5760166
    5760166
    2647
    2647

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ibuprofen Ibuprofen

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    And 94 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ALBU-1-E Serum Albumin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.52 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2600 0.52 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1100 0.56 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1500 0.54 Binding ≤ 10μM
    S22A6-1-E Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4700 0.50 Binding ≤ 10μM
    S22AK-1-E Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic Eukaryotes 1122 0.56 Binding ≤ 10μM
    CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.65 Functional ≤ 10μM
    CXCR2-1-E C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.65 Functional ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.62 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.62 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) 3.46 9.06 -46.94 0 2 -1 40 205.277 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bromfenac sodium Bromfenac sodium

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 80 0.50 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) 3.01 7.92 -45.92 2 4 -1 83 333.161 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011022 DNC011022

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 5550 0.35 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 8950 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) 0.58 -0.13 -53.75 2 6 -1 107 307.303 4 ↓

    Analogs

    22066291
    22066291
    22066296
    22066296

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011023 DNC011023

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CISD1-1-E CDGSH Iron-sulfur Domain-containing Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3360 0.36 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3600 0.36 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 7530 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) 0.58 -0.09 -48.08 2 6 -1 107 307.303 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F)C(=O)O)Cl)Cl c1c(cc(c2c1C=C([C@H](O2)C(F)(F)F…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-5-E Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic Eukaryotes 690 0.45 Binding ≤ 10μM
    PGH1-5-E Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic Eukaryotes 740 0.45 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 10 0.59 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 300 0.48 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) 3.71 2.07 -42.5 0 3 -1 49 312.05 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,6-di(tert-butyl)-4-[5-(methylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenol 2,6-di(tert-butyl)-4-[5-(methyls…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 410 0.41 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 1200 0.38 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) 6.22 8.24 -6.97 1 3 0 46 336.526 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: loxoprofen active metabolite; loxoprofen-SRS loxoprofen active metabolite; lo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 500 0.49 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1300 0.46 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1900 0.44 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 390 0.50 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2400 0.44 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) 2.97 6.12 -52.84 1 3 -1 60 247.314 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic (2R)-2-[4-[[(1R,2S)-2-hydroxycyc…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1300 0.46 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2400 0.44 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) 2.97 6.12 -51.43 1 3 -1 60 247.314 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic (2R)-6-ethyl-2-(trifluoromethyl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 120 0.51 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 330 0.48 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) 3.34 7.87 -46.38 0 3 -1 49 271.214 3 ↓
    Lo Low (pH 4.5-6) 3.34 5.89 -7.16 1 3 0 47 272.222 3 ↓

    Analogs

    1869694
    1869694

    Draw Identity 99% 90% 80% 70%

    Popular Name: Carprofen Carprofen

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    And 31 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 102 0.52 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) 4.32 9.07 -47.04 1 3 -1 56 272.711 2 ↓

    Analogs

    20235
    20235

    Draw Identity 99% 90% 80% 70%

    Popular Name: Carprofen Carprofen

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    And 31 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 102 0.52 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) 4.32 9.04 -46.59 1 3 -1 56 272.711 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: TEBUFELONE TEBUFELONE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 250 0.42 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.45 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) 5.72 4.39 -8.78 1 2 0 37 300.442 6 ↓

    Analogs

    5720014
    5720014

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRN 2948239; Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-, methyl ester; LS-36881; Methyl 2-((2,6-dichloro-3-methylphenyl)amino)benzoate BRN 2948239; Benzoic acid, 2-((2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 4000 0.38 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) 5.89 1.92 -6.74 1 3 0 38 310.18 4 ↓

    Analogs

    39293733
    39293733
    39293735
    39293735

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-HYDROXY-2,5,7,8-TETRAMETHYLCHROMAN-2-CARBOXYLIC ACID 6-HYDROXY-2,5,7,8-TETRAMETHYLCHR…

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    And 26 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 130 0.54 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 150 0.53 Binding ≤ 10μM
    Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 5000 0.41 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 3600 0.42 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) 3.07 5.96 -49.86 1 4 -1 70 249.286 1 ↓

    Analogs

    39293733
    39293733
    39293735
    39293735

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-HYDROXY-2,5,7,8-TETRAMETHYLCHROMAN-2-CARBOXYLIC ACID 6-HYDROXY-2,5,7,8-TETRAMETHYLCHR…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 130 0.54 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 150 0.53 Binding ≤ 10μM
    Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 5000 0.41 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 3600 0.42 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) 3.07 5.98 -50.1 1 4 -1 70 249.286 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]-2-thioxo-imidazol-4-one 5-[(3,5-ditert-butyl-4-hydroxy-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 990 0.37 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 83 0.43 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

    Analogs

    12353732
    12353732

    Draw Identity 99% 90% 80% 70%

    Popular Name: Resveratrol Resveratrol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 169 0.56 Binding ≤ 10μM
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 2210 0.47 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 950 0.50 Binding ≤ 10μM
    CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 4090 0.44 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 830 0.50 Binding ≤ 10μM
    CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9360 0.41 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 2770 0.46 Binding ≤ 10μM
    CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 9090 0.42 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4470 0.44 Binding ≤ 10μM
    CAH5A-8-E Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic Eukaryotes 4750 0.44 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4640 0.44 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8070 0.42 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4350 0.44 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 810 0.50 Binding ≤ 10μM
    ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 785 0.50 Binding ≤ 10μM
    NQO2-4-E Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 830 0.50 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3490 0.45 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2840 0.46 Functional ≤ 10μM
    Z102306-4-O Aorta (cluster #4 Of 6), Other Other 6918 0.42 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 5000 0.44 Functional ≤ 10μM
    Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 0 0.00 Functional ≤ 10μM
    Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other Other 4000 0.44 Functional ≤ 10μM
    Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
    Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 0 0.00 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 0 0.00 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) 2.99 0.79 -8.46 3 3 0 61 228.247 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,6-di(tert-butyl)-4-(5-sulfanyl-1,3,4-thiadiazol-2-yl)benzenol 2,6-di(tert-butyl)-4-(5-sulfanyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 350 0.43 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 2800 0.37 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) 6.01 7.76 -40.82 1 3 -1 46 321.491 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sulindac sulfide Sulindac sulfide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.32 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
    PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 800 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) 3.74 13.18 -53.63 0 2 -1 40 339.411 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3-dimethoxy-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene 1,3-dimethoxy-5-[(E)-2-(4-nitrop…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 5940 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) 4.50 8.66 -9.94 0 5 0 64 285.299 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Aspirin Aspirin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 4500 0.58 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2530 0.60 Binding ≤ 10μM
    ITA2B-2-E Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
    ITB3-2-E Integrin Beta-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 5000 0.57 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) 1.43 6.59 -56.84 0 4 -1 66 179.151 3 ↓

    Analogs

    5430812
    5430812

    Draw Identity 99% 90% 80% 70%

    Popular Name: gamma-Mangostin gamma-Mangostin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6900 0.25 Binding ≤ 10μM
    FAS-1-E Fatty Acid Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 1240 0.29 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.29 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
    NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 800 0.29 Binding ≤ 10μM
    Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 6100 0.25 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) 6.05 4.64 -11.98 4 6 0 111 396.439 4 ↓
    Hi High (pH 8-9.5) 6.05 6.27 -51.41 3 6 -1 114 395.431 4 ↓
    Hi High (pH 8-9.5) 6.05 6.19 -66.49 3 6 -1 114 395.431 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,4-diketo-1H-pyrimidin-5-yl)isoindoline-1,3-quinone 2-(2,4-diketo-1H-pyrimidin-5-yl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3810 0.40 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) 0.53 -2.31 -19.21 2 7 0 104 257.205 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008209 DNC008209

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2780 0.41 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) 1.66 -0.11 -13.17 3 5 0 93 276.317 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(3-ethoxy-4-hydroxy-phenyl)methyleneamino]benzenesulfonamide 4-[(3-ethoxy-4-hydroxy-phenyl)me…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3690 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) 1.88 0.03 -15.14 3 6 0 102 320.37 5 ↓
    Ref Reference (pH 7) 1.88 0.83 -14.73 3 6 0 102 320.37 5 ↓
    Lo Low (pH 4.5-6) 1.88 1.19 -51.1 4 6 1 104 321.378 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(3,4-dihydroxyphenyl)methyleneamino]benzenesulfonamide 4-[(3,4-dihydroxyphenyl)methylen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2850 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) 1.20 -2.14 -14.88 4 6 0 113 292.316 3 ↓
    Lo Low (pH 4.5-6) 1.20 -1.79 -50.34 5 6 1 115 293.324 3 ↓

    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
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2950 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) 1.50 -0.09 -14.99 3 6 0 102 306.343 4 ↓
    Lo Low (pH 4.5-6) 1.50 0.26 -50.53 4 6 1 104 307.351 4 ↓

    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
    CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 702 0.45 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3420 0.40 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) 1.68 -0.09 -14 3 5 0 93 276.317 3 ↓
    Lo Low (pH 4.5-6) 1.68 0.26 -47.92 4 5 1 94 277.325 3 ↓
    Lo Low (pH 4.5-6) 1.68 -0.46 -49.52 4 5 1 94 277.325 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(E)-veratrylideneamino]benzenesulfonamide 4-[(E)-veratrylideneamino]benzen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3090 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) 1.81 1.96 -15.14 2 6 0 91 320.37 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-methylsulfanyl-thiazol-4-one (5Z)-5-[(3,5-ditert-butyl-4-hydr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 650 0.36 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 600 0.36 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1600 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) 5.81 7.56 -11.13 1 3 0 50 363.548 4 ↓

    Analogs

    38204974
    38204974

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRD-K60441334-001-01-3 BRD-K60441334-001-01-3

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 380 0.39 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 12 0.48 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
    Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 380 0.39 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) 5.33 7.04 -43.18 1 3 -1 56 348.513 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(4-hydroxy-3,5-dimethyl-phenyl)-1-(2-thienyl)prop-2-en-1-one (E)-3-(4-hydroxy-3,5-dimethyl-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 10000 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) 4.24 7.05 -8.15 1 2 0 37 258.342 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BW A4C BW A4C

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 80 0.47 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 40 0.49 Functional ≤ 10μM
    Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.47 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) 3.47 7.18 -11.04 1 4 0 50 283.327 5 ↓
    Hi High (pH 8-9.5) 3.47 8.14 -43.86 0 4 -1 53 282.319 5 ↓

    Analogs

    4928784
    4928784
    4928786
    4928786

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-methoxyphenyl)-3-{2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolan-3-yl]ethyl}-1,3-thiazolan-4-one 2-(4-methoxyphenyl)-3-{2-[2-(4-m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1120 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) 3.04 10.1 -14.42 0 6 0 59 444.578 7 ↓

    Analogs

    4928784
    4928784
    4928786
    4928786

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-methoxyphenyl)-3-{2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolan-3-yl]ethyl}-1,3-thiazolan-4-one 2-(4-methoxyphenyl)-3-{2-[2-(4-m…

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    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1120 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) 3.04 9.76 -15.37 0 6 0 59 444.578 7 ↓

    Analogs

    4928784
    4928784
    4928786
    4928786

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-methoxyphenyl)-3-{2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolan-3-yl]ethyl}-1,3-thiazolan-4-one 2-(4-methoxyphenyl)-3-{2-[2-(4-m…

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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
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 1120 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) 3.04 10.08 -10.98 0 6 0 59 444.578 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: APHS APHS

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 800 0.47 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) 4.42 3.67 -10.2 0 2 0 26 262.374 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-2-methyl-N-(4-methylthiazol-2-yl)-1,1-dioxo-benzo[e]thiazine-3-carboxamide 4-hydroxy-2-methyl-N-(4-methylth…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 6760 0.31 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 830 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) 2.24 3.7 -49.22 1 7 -1 102 350.401 2 ↓
    Lo Low (pH 4.5-6) 1.06 3.79 -47.29 1 7 -1 102 350.401 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxy-2-methyl-1-oxo-N-phenyl-isoquinoline-4-carboxamide 3-hydroxy-2-methyl-1-oxo-N-pheny…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 170 0.43 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) 2.51 5.09 -43.97 1 5 -1 74 293.302 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lumiracoxib Lumiracoxib

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    And 16 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 7 0.57 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) 4.48 9.31 -50.06 1 3 -1 52 292.717 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(E)-(3,4,5-trimethoxybenzylidene)amino]benzenesulfonamide 4-[(E)-(3,4,5-trimethoxybenzylid…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2930 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) 1.80 1.9 -16.84 2 7 0 100 350.396 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CAY10416 CAY10416

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.31 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9700 0.18 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 300 0.24 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.27 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) 4.58 -1.85 -15.53 0 7 0 79 536.625 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Phenol, 4-(5-ethyl-2-furanyl)-2-methoxy- (9CI) Phenol, 4-(5-ethyl-2-furanyl)-2-…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 530 0.55 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9400 0.44 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) 3.01 4.95 -7.54 1 3 0 43 218.252 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4-Thiazolidinedione, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-; 5-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2,4-thiazolidinedione; CI 987; LS-151295 2,4-Thiazolidinedione, 5-((3,5-b…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 1400 0.36 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 350 0.39 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
    Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 350 0.39 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) 4.53 0.13 -6.94 2 4 0 70 333.453 3 ↓

    Parameters Provided:

    target.name = PGH2-1-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 'PGH2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=PGH2-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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