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

    Analogs

    34007650
    34007650

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nimesulide Nimesulide

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    And 32 More

    Activity (Go SEA)

    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 3760 0.36 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 400 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) 2.81 4.93 -37.19 0 7 -1 103 307.307 5 ↓
    Mid Mid (pH 6-8) 2.81 4.82 -11.73 1 7 0 101 308.315 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Indomethacin Indomethacin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.29 Binding ≤ 10μM
    IL8-1-E Interleukin-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.41 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
    PTGDS-1-E Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.35 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 7000 0.29 Functional ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.43 Functional ≤ 10μM
    THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.39 Functional ≤ 10μM
    Z102213-1-O Blood (cluster #1 Of 2), Other Other 400 0.36 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 800 0.34 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 500 0.35 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 800 0.34 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 53 0.41 Functional ≤ 10μM
    Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 4 0.47 Functional ≤ 10μM
    Z81267-1-O Mononuclear Cell Line (cluster #1 Of 1), Other Other 300 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) 3.99 11.18 -50.91 0 5 -1 71 356.785 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Indomethacin methyl ester Indomethacin methyl ester

    Find On: PubMed — Wikipedia — Google

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4021 0.29 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 250 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) 4.60 3.72 -10.58 0 5 0 57 371.82 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-Desmethylindomethacin O-Desmethylindomethacin

    Find On: PubMed — Wikipedia — Google

    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 5000 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) 3.45 0.22 -50.08 1 5 -1 82 342.758 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Rutaecarpine Rutaecarpine

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    And 13 More

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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 8700 0.32 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
    CP1A1-3-E Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 260 0.42 ADME/T ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.54 ADME/T ≤ 10μM
    CP1B1-3-E Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic Eukaryotes 55 0.46 ADME/T ≤ 10μM
    Z102306-1-O Aorta (cluster #1 Of 6), Other Other 1750 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) 3.24 8.38 -10.18 1 4 0 51 287.322 0 ↓

    Analogs

    719921
    719921
    12929606
    12929606

    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
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 210 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) 5.65 0.92 -17.25 1 5 0 60 460.961 7 ↓

    Analogs

    3212386
    3212386
    3370835
    3370835
    638573
    638573

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-Acetamidophenyl)indomethacinAmide N-(4-Acetamidophenyl)indomethaci…

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 120 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) 4.76 0.45 -26.52 2 7 0 89 489.959 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.71 9.74 -12.79 1 7 0 87 428.872 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: phenethyl phenethyl

    Find On: PubMed — Wikipedia — Google

    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 50 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) 6.41 16.04 -13.78 0 5 0 58 461.945 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-methylsulfanylphenyl) (4-methylsulfanylphenyl)

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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 3000 0.23 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 300 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) 6.14 15.76 -12.44 0 5 0 58 479.985 7 ↓

    Analogs

    3370835
    3370835
    1483962
    1483962

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-(4-methoxyphenyl)acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 56 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) 5.60 11.8 -14.72 1 6 0 70 462.933 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: WY-48252 WY-48252

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.28 Binding ≤ 10μM
    CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.28 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 4600 0.29 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 9100 0.27 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 9100 0.27 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 2000 0.31 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4400 0.29 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4600 0.29 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) 6.42 5.43 -10.63 1 5 0 68 382.363 6 ↓
    Hi High (pH 8-9.5) 6.42 5.52 -36.42 0 5 -1 70 381.355 6 ↓
    Lo Low (pH 4.5-6) 6.42 5.71 -36.98 2 5 1 70 383.371 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[3-(2-QUINOLINYLMETHOXY)PHENYL]AMINO]BENZOIC ACID HYDROCHLORIDE 2-[[3-(2-QUINOLINYLMETHOXY)PHENY…

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.38 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
    CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.38 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.25 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 3 0.43 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) 5.68 11.31 -55.8 1 5 -1 74 369.4 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Oxametacin Oxametacin

    Find On: PubMed — Wikipedia — Google

    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 7500 0.28 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 1100 0.32 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 1100 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) 3.53 0.12 -17.83 2 6 0 80 372.808 4 ↓
    Hi High (pH 8-9.5) 3.53 0.68 -58.4 1 6 -1 83 371.8 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-hydroxy-N-methyl-acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

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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 1400 0.30 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 5200 0.27 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 5200 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) 3.77 0.92 -12.9 1 6 0 71 386.835 4 ↓
    Hi High (pH 8-9.5) 3.77 1.39 -48.22 0 6 -1 74 385.827 4 ↓

    Analogs

    34225370
    34225370
    34657439
    34657439
    24615
    24615
    24616
    24616

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-quinolylmethoxy)phenol 2-(2-quinolylmethoxy)phenol

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    Vendors

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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 5820 0.39 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 5820 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) 2.97 -1.17 -8.74 1 3 0 42 251.285 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Proquazone Proquazone

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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 70 0.48 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 70 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) 4.08 0.22 -15.5 0 3 0 34 278.355 2 ↓

    Analogs

    40177029
    40177029
    40177030
    40177030

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-N-thiazol-2-yl-8-(trifluoromethyl)quinoline-3-carboxamide 4-hydroxy-N-thiazol-2-yl-8-(trif…

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    And 3 More

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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 2800 0.34 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 2800 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) 1.43 6.34 -14.33 2 5 0 75 339.298 3 ↓
    Mid Mid (pH 6-8) 2.73 6.16 -53.1 1 5 -1 78 338.29 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(1S)-2-methoxy-1-methyl-ethyl]acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 240 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) 4.16 9.63 -11.92 1 6 0 70 428.916 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(1R)-2-methoxy-1-methyl-ethyl]acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

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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 6800 0.24 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 140 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) 4.16 9.64 -11.87 1 6 0 70 428.916 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-(2-hydroxyethyl)acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 250 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) 3.21 6.33 -17.2 2 6 0 81 400.862 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(1R)-2-hydroxy-1-methyl-ethyl]acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 170 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) 3.54 7.24 -12.98 2 6 0 81 414.889 6 ↓

    Analogs

    1156429
    1156429

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-sec-butyl-acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 180 0.33 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 130 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) 5.05 1.54 -12.46 1 5 0 60 412.917 6 ↓

    Analogs

    1156429
    1156429

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-sec-butyl-acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 4700 0.26 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 110 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) 5.05 1.54 -12.61 1 5 0 60 412.917 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(2S)-2-hydroxypropyl]acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 320 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) 3.58 7.06 -13.01 2 6 0 81 414.889 6 ↓

    Analogs

    12929606
    12929606

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-(3-hydroxypropyl)acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 3300 0.26 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 220 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) 3.48 7.08 -16.51 2 6 0 81 414.889 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(2R)-2-hydroxypropyl]acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 330 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) 3.58 7.12 -13.7 2 6 0 81 414.889 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-[(1S)-2-hydroxy-1-methyl-ethyl]acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 590 0.30 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 270 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) 3.54 7.23 -13.12 2 6 0 81 414.889 6 ↓

    Analogs

    191004
    191004
    6582806
    6582806

    Draw Identity 99% 90% 80% 70%

    Popular Name: Indolo[2,1-b]quinazoline-6,12-dione Indolo[2,1-b]quinazoline-6,12-dione

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    Vendors

    And 17 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 64 0.53 Binding ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 9000 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) 2.61 7.46 -12.15 0 4 0 51 248.241 0 ↓

    Analogs

    13039544
    13039544
    13041209
    13041209

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-methoxyphenyl) (4-methoxyphenyl)

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 40 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) 5.76 14.02 -12.84 0 6 0 67 463.917 7 ↓

    Analogs

    12892339
    12892339

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Vendors

    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 400 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) 4.04 10.56 -12.49 1 7 0 87 442.899 7 ↓

    Analogs

    12892334
    12892334

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Vendors

    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 400 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) 4.04 10.57 -12.39 1 7 0 87 442.899 7 ↓

    Analogs

    14806676
    14806676
    13039544
    13039544

    Draw Identity 99% 90% 80% 70%

    Popular Name: phenyl phenyl

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 400 0.29 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.71 14.74 -12 0 5 0 58 433.891 6 ↓

    Analogs

    638573
    638573
    643347
    643347

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]amino]benzamide 4-[[2-[1-(4-chlorobenzoyl)-5-met…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 140 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) 4.36 9.24 -18.4 3 7 0 103 475.932 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-Pyridyl)indomethacinAmide N-(3-Pyridyl)indomethacinAmide

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    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 52 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) 4.47 10.77 -14.33 1 6 0 73 433.895 5 ↓
    Lo Low (pH 4.5-6) 4.47 11.06 -45.32 2 6 1 74 434.903 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 5 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 220 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) 5.95 13.53 -13.54 1 5 0 60 479.001 6 ↓

    Analogs

    3215713
    3215713

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 60 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) 5.71 2.3 -14.38 1 5 0 60 450.897 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propionate 3-[1-(4-acetylphenyl)-5-(4-metho…

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    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 4600 0.28 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.31 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.29 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 300 0.34 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) 3.76 2.59 -50.71 0 5 -1 71 362.405 7 ↓

    Parameters Provided:

    target.name = PGH2-8-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 'PGH2-8-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=PGH2-8-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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