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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: CELECOXIB CELECOXIB

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 140 0.37 Binding ≤ 10μM
    CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 713 0.33 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 34 0.40 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 690 0.33 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.42 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 98 0.38 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 689 0.33 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 290 0.35 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 794 0.33 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 93 0.38 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 94 0.38 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 2170 0.30 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
    COX2-1-E Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
    MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 810 0.33 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 9730 0.27 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
    Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5570 0.28 Binding ≤ 10μM
    Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.33 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.41 Functional ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.35 Functional ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.31 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.29 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.27 ADME/T ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 108 0.38 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 21 0.41 Binding ≤ 10μM
    Z100741-1-O MC9 (Mast Cells) (cluster #1 Of 2), Other Other 400 0.34 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6670 0.28 Functional ≤ 10μM
    Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 5000 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) 3.61 5.33 -11.94 2 5 0 78 381.379 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ROFECOXIB ROFECOXIB

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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 2000 0.36 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 830 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) 0.71 7.51 -17.87 0 4 0 60 314.362 3 ↓

    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: Diclofenac Sodium Diclofenac Sodium

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
    CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.58 Binding ≤ 10μM
    FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 3220 0.40 Binding ≤ 10μM
    IL8-1-E Interleukin-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.60 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 70 0.53 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 160 0.50 Binding ≤ 10μM
    PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 77 0.52 Binding ≤ 10μM
    PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 2500 0.41 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.46 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.46 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) 4.57 8.81 -48.12 1 3 -1 52 295.145 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3-Diphenylbenzo[c]thiophene 1,3-Diphenylbenzo[c]thiophene

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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 1000 0.40 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 11 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) 6.55 1.28 -5.7 0 0 0 0 286.399 2 ↓

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: Wogonin Wogonin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 2042 0.38 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 2042 0.38 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 2042 0.38 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 2042 0.38 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 2042 0.38 Binding ≤ 10μM
    GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 2042 0.38 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 1070 0.40 Binding ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 1080 0.40 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) 2.96 -0.37 -11.78 2 5 0 79 284.267 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: N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]acetamide N-(3-chlorophenyl)-2-[4-[(Z)-(2,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 8660 0.27 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 4160 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) 3.00 6.06 -15.4 2 6 0 88 388.832 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC013708 DNC013708

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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 4100 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) 5.40 1.27 -11.93 1 3 0 46 330.383 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: SC-58125 SC-58125

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 70 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.50 1.14 -14.7 0 4 0 51 384.354 4 ↓

    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

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: SC 236 SC 236

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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 2 0.47 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 7 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) 3.84 5.18 -11.97 2 5 0 78 401.797 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 4-[5-(2,4-dimethylphenyl)-3-(tri…

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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 5 0.43 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 3 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) 3.99 5.95 -12.38 2 5 0 78 395.406 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: USAN) USAN)

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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 9 0.43 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 2 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) 3.33 4.72 -12.4 2 5 0 78 385.342 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-methyl-5-phenyl-pyrazol-1-yl)benzenesulfonamide 4-(3-methyl-5-phenyl-pyrazol-1-y…

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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 1 0.57 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 7 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) 2.25 4.28 -13.23 2 5 0 78 313.382 3 ↓

    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: 4-[5-(m-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 4-[5-(m-tolyl)-3-(trifluoromethy…

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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 2 0.47 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 2 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) 3.59 5.32 -11.93 2 5 0 78 381.379 4 ↓

    Analogs

    5362954
    5362954
    17424459
    17424459

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-1-phenyl-3-(2-thienyl)-2-propen-1-one (E)-1-phenyl-3-(2-thienyl)-2-pro…

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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 9500 0.47 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9020 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) 3.53 1.42 -6.86 0 1 0 17 214.289 3 ↓

    Analogs

    4566607
    4566607

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-1-(2-pyridyl)-3-(2-thienyl)prop-2-en-1-one (E)-1-(2-pyridyl)-3-(2-thienyl)p…

    Find On: PubMed — Wikipedia — Google

    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 10000 0.47 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9010 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) 2.36 6.86 -7.51 0 2 0 30 215.277 3 ↓

    Analogs

    33652269
    33652269

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-furyl)-1-(2-pyridinyl)-2-propen-1-one 3-(2-furyl)-1-(2-pyridinyl)-2-pr…

    Find On: PubMed — Wikipedia — Google

    Vendors

    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 7440 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) 1.72 5.91 -9.02 0 3 0 43 199.209 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…

    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 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 ↓

    Analogs

    33773426
    33773426

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-Dimethoxy-2'-hydroxychalcone 2,3-Dimethoxy-2'-hydroxychalcone

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    And 5 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 3800 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) 3.39 1.65 -14.61 1 4 0 55 284.311 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MECLOFENAMATE SODIUM MECLOFENAMATE SODIUM

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    And 25 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FABPI-3-E Fatty Acid Binding Protein Intestinal (cluster #3 Of 3), Eukaryotic Eukaryotes 8900 0.37 Binding ≤ 10μM
    FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 379 0.47 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
    PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
    PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 400 0.47 Binding ≤ 10μM
    Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 100 0.52 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) 5.63 8.75 -48.65 1 3 -1 52 295.145 3 ↓
    Hi High (pH 8-9.5) 2.68 5.29 -5.41 0 1 0 12 145.205 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 11 11

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 30 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
    Mid Mid (pH 6-8) 3.15 8.88 -8.32 1 5 0 94 361.458 7 ↓

    Analogs

    5665623
    5665623

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2'-Hydroxy-3,4,5-Trimethoxychalcone 2'-Hydroxy-3,4,5-Trimethoxychalcone

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    Vendors

    And 8 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 6200 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) 3.38 6.93 -14.25 1 5 0 65 314.337 6 ↓
    Hi High (pH 8-9.5) 3.38 7.94 -56.45 0 5 -1 68 313.329 6 ↓

    Analogs

    8667
    8667

    Draw Identity 99% 90% 80% 70%

    Popular Name: Flurbiprofen Flurbiprofen

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 55 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 1180 0.46 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 30 0.59 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 170 0.53 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 500 0.49 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 910 0.47 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.44 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) 4.05 10 -44.65 0 2 -1 40 243.257 3 ↓

    Analogs

    323
    323

    Draw Identity 99% 90% 80% 70%

    Popular Name: Flurbiprofen Flurbiprofen

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 53 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FABPL-3-E Fatty Acid-binding Protein, Liver (cluster #3 Of 4), Eukaryotic Eukaryotes 1180 0.46 Binding ≤ 10μM
    PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 170 0.53 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 500 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) 4.05 9.98 -43.92 0 2 -1 40 243.257 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Indomethacin Indomethacin

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    Vendors

    And 49 More

    Activity (Go SEA)

    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: NS-398 NS-398

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 680 0.41 Binding ≤ 10μM
    PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3300 0.37 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 810 0.41 Binding ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 6800 0.34 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 3100 0.37 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 500 0.42 Functional ≤ 10μM
    Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 720 0.41 Functional ≤ 10μM
    Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 10 0.53 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) 3.02 4.75 -10.47 1 7 0 101 314.363 5 ↓
    Mid Mid (pH 6-8) 3.02 4.81 -35.55 0 7 -1 103 313.355 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Carboxycelecoxib Carboxycelecoxib

    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 0 0.00 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 1 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) 3.07 5.18 -53.1 2 7 -1 118 410.353 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hydroxycelecoxib Hydroxycelecoxib

    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 7 0.42 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 4 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) 2.50 1.99 -14.13 3 6 0 98 397.378 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Diclofenac potassium Diclofenac potassium

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 58 0.53 Binding ≤ 10μM
    PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 35 0.55 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) 4.34 8.86 -49.89 1 3 -1 52 274.727 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    And 18 More

    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 4800 0.53 Binding ≤ 10μM
    PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 9010 0.50 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 3400 0.55 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) 3.43 0.6 -6.46 0 1 0 17 220.318 3 ↓

    Analogs

    719921
    719921
    12929606
    12929606

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    And 11 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 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

    5760137
    5760137
    5760156
    5760156
    5760166
    5760166
    2647
    2647

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ibuprofen Ibuprofen

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 77 More

    Activity (Go SEA)

    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

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 94 More

    Activity (Go SEA)

    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 ↓

    Parameters Provided:

    annotation.name = PGH2_MOUSE
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PGH2\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=PGH2_MOUSE&filter.purchasability=purchasable

    Embed Link to Results

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