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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    4685861
    4685861

    Draw Identity 99% 90% 80% 70%

    Popular Name: Guanabenz acetate Guanabenz acetate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 3162 0.55 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.40 5.45 -28.14 5 4 1 76 232.094 3 ↓

    Analogs

    155269
    155269
    2562311
    2562311
    15020076
    15020076

    Draw Identity 99% 90% 80% 70%

    Popular Name: Orphenadrine citrate Orphenadrine citrate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 851 0.42 Binding ≤ 10μM
    NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 631 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) 3.90 10.89 -34.42 1 2 1 14 270.396 6 ↓

    Analogs

    565
    565

    Draw Identity 99% 90% 80% 70%

    Popular Name: Orphenadrine citrate Orphenadrine citrate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 851 0.42 Binding ≤ 10μM
    NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 631 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) 3.90 10.97 -34.54 1 2 1 14 270.396 6 ↓

    Analogs

    2562295
    2562295

    Draw Identity 99% 90% 80% 70%

    Popular Name: Store at -20°C Store at -20°C

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), 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) 0.72 3.79 -49.13 2 4 -1 75 180.183 4 ↓

    Analogs

    2379106
    2379106

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(Aminooxy)-3-phenylpropanoic acid hydrobromide (2S)-2-(Aminooxy)-3-phenylpropan…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), 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) 0.72 3.79 -49.04 2 4 -1 75 180.183 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride O-(2,3,4,5,6-Pentafluorobenzyl)h…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), 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) 1.81 2.82 -3.14 2 2 0 35 213.105 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-tritylhydroxylamine O-tritylhydroxylamine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), 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) 4.52 0.98 -4.49 2 2 0 35 275.351 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: SK&F-86466 SK&F-86466

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-2-E Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 449 0.68 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 485 0.68 Binding ≤ 10μM
    ADA1D-2-E Alpha-1d Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 126 0.74 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.84 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 20 0.83 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 10000 0.54 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) 2.77 7.87 -37.17 1 1 1 4 196.701 0 ↓
    Hi High (pH 8-9.5) 2.77 5.73 -2.65 0 1 0 3 195.693 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dsp-4 hydrochloride Dsp-4 hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 10000 0.50 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Alaproclate Alaproclate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.51 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 1259 0.49 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 700 0.51 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Alaproclate Alaproclate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.51 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 1259 0.49 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 700 0.51 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6,7-Dichloroquinoxaline-2,3(1H,4H)-dione 6,7-Dichloroquinoxaline-2,3(1H,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
    GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
    GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
    GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
    GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
    Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 3100 0.55 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 3981 0.54 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) 0.99 2.46 -9.86 2 4 0 66 231.038 0 ↓
    Hi High (pH 8-9.5) 1.86 1.7 -36.44 1 4 1 61 230.03 0 ↓
    Hi High (pH 8-9.5) 1.90 0.31 -40.97 1 4 -1 69 230.03 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: WR-99210 WR-99210

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRTS-3-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
    DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), 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) 2.33 -4.73 -7.48 4 7 0 98 394.69 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Phenformin Hydrochloride Phenformin Hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), 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) 0.43 5.93 -7.01 7 5 0 100 206.273 6 ↓
    Ref Reference (pH 7) 0.17 4.94 -28.01 7 5 1 104 206.273 4 ↓
    Hi High (pH 8-9.5) 0.43 5.35 -6.17 6 5 0 98 205.265 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[2-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methyl-methanamine N-[[2-(aminomethyl)phenyl]methyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 5700 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) 2.95 8.56 -126.98 4 2 2 32 276.811 5 ↓
    Hi High (pH 8-9.5) 2.95 6.24 -2.95 2 2 0 29 274.795 5 ↓
    Hi High (pH 8-9.5) 2.95 6.61 -48.91 3 2 1 31 275.803 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2-hydroxy-5-methyl-phenyl)methyleneamino]-4-tert-butyl-benzamide N-[(2-hydroxy-5-methyl-phenyl)me…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 2200 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) 5.17 0.02 -13.43 2 4 0 61 310.397 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-chloro-N-[(E)-(2-hydroxy-5-methyl-benzylidene)amino]benzamide 4-chloro-N-[(E)-(2-hydroxy-5-met…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 1900 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) 4.14 -1.28 -13 2 4 0 61 288.734 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(4-chlorophenyl)pyrimidine-2,4-diamine 5-(4-chlorophenyl)pyrimidine-2,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 556 0.58 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 2300 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) 2.04 4.97 -5.54 4 4 0 78 220.663 1 ↓
    Mid Mid (pH 6-8) 2.04 5.28 -32.61 5 4 1 79 221.671 1 ↓
    Mid Mid (pH 6-8) 2.04 1.62 -29.45 5 4 1 79 221.671 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-phenylpropylideneamino)-2-(3-phenylpropylideneaminocarbamoylmethoxy)acetamide N-(3-phenylpropylideneamino)-2-(…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 3900 0.26 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) 2.83 -1.24 -34.65 2 7 0 92 394.475 12 ↓

    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
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 1700 0.35 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.53 -1.06 -11.78 2 4 0 61 375.266 4 ↓

    Analogs

    33758212
    33758212
    33758213
    33758213
    33758214
    33758214

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N'-bis[(2-hydroxyphenyl)methyleneamino]pyridine-2,6-dicarboxamide N,N'-bis[(2-hydroxyphenyl)methyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.24 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 6200 0.24 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) 3.04 2.72 -20.5 4 9 0 136 403.398 6 ↓
    Hi High (pH 8-9.5) 3.04 3.5 -63.23 3 9 -1 139 402.39 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,5-bis(2-chlorophenyl)penta-1,4-dien-3-one 1,5-bis(2-chlorophenyl)penta-1,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 6260 0.36 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8600 0.35 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.09 11.51 -11.32 0 1 0 17 303.188 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[(2-chlorophenyl)methyleneamino]methyl]benzenesulfonamide 4-[[(2-chlorophenyl)methyleneami…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 3886 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) 2.50 3.78 -46.42 3 4 1 74 309.798 4 ↓
    Mid Mid (pH 6-8) 2.50 3.72 -12.87 2 4 0 73 308.79 4 ↓

    Analogs

    6535287
    6535287
    6535291
    6535291
    6535292
    6535292
    34928597
    34928597

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pentamidine isethionate Pentamidine isethionate

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 50 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    S100B-2-E S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 1160 0.33 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
    Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 3060 0.31 Binding ≤ 10μM
    Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 1110 0.33 Functional ≤ 10μM
    Z101870-2-O Leishmania Guyanensis (cluster #2 Of 2), Other Other 900 0.34 Functional ≤ 10μM
    Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 84 0.40 Functional ≤ 10μM
    Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 9100 0.28 Functional ≤ 10μM
    Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 6 0.46 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 3 0.48 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 251 0.37 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.46 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 460 0.35 Functional ≤ 10μM
    Z50458-4-O Leishmania Braziliensis (cluster #4 Of 4), Other Other 9800 0.28 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 9800 0.28 Functional ≤ 10μM
    Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 7500 0.29 Functional ≤ 10μM
    Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 9568 0.28 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7100 0.29 Functional ≤ 10μM
    Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 3815 0.30 Functional ≤ 10μM
    Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 4079 0.30 Functional ≤ 10μM
    Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2942 0.31 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 3 0.48 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2500 0.31 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 50 0.41 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 40 0.41 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 2100 0.32 Functional ≤ 10μM
    Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 1030 0.34 ADME/T ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 2700 0.31 ADME/T ≤ 10μM
    Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 6000 0.29 ADME/T ≤ 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) 1.49 5.45 -74.02 8 6 2 122 342.443 10 ↓
    Hi High (pH 8-9.5) 1.68 1.99 -2.42 1 1 0 20 114.188 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Triclosan Triclosan

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 43 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CBR1-2-E Carbonyl Reductase [NADPH] 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
    Q6UCJ9-1-E Enoyl-acyl Carrier Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.63 Binding ≤ 10μM
    Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
    Q9BJJ9-3-E Enoyl-ACP Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 200 0.55 Binding ≤ 10μM
    FABI-2-B Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 2), Bacterial Bacteria 70 0.59 Binding ≤ 10μM
    INHA-4-B Enoyl-[acyl-carrier-protein] Reductase (cluster #4 Of 4), Bacterial Bacteria 3000 0.45 Binding ≤ 10μM
    Z50212-3-O Escherichia Coli (cluster #3 Of 7), Other Other 750 0.50 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 774 0.50 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) 5.13 6.75 -4 1 2 0 29 289.545 2 ↓
    Mid Mid (pH 6-8) 5.13 7.67 -38.31 0 2 -1 32 288.537 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Clotrimazole Clotrimazole

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 27 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 6 0.46 Binding ≤ 10μM
    CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.40 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
    CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.39 Binding ≤ 10μM
    KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3020 0.31 Binding ≤ 10μM
    KCNN4-1-E Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
    MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.29 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.30 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.41 ADME/T ≤ 10μM
    Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 103 0.39 Binding ≤ 10μM
    Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 4790 0.30 Binding ≤ 10μM
    Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6540 0.29 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 60 0.40 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 250 0.37 Functional ≤ 10μM
    Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 5100 0.30 Functional ≤ 10μM
    Z80951-2-O NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other Other 630 0.35 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.31 ADME/T ≤ 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) 5.47 13.43 -5.78 0 2 0 18 344.845 4 ↓
    Mid Mid (pH 6-8) 5.47 13.99 -28.18 1 2 1 19 345.853 4 ↓

    Analogs

    32208759
    32208759
    34182508
    34182508

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRETYLIUM TOSYLATE BRETYLIUM TOSYLATE

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 16 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 10000 0.54 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) -0.90 8.85 -28.59 0 1 1 0 243.168 3 ↓

    Analogs

    1542393
    1542393

    Draw Identity 99% 90% 80% 70%

    Popular Name: Halofantrine hydrochloride Halofantrine hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 13 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 196 0.28 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 9 0.34 Functional ≤ 10μM
    Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 196 0.28 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) 8.55 15.53 -45.38 2 2 1 25 501.44 11 ↓

    Analogs

    1530866
    1530866

    Draw Identity 99% 90% 80% 70%

    Popular Name: Halofantrine hydrochloride Halofantrine hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 13 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 196 0.28 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 9 0.34 Functional ≤ 10μM
    Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 196 0.28 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) 8.55 15.54 -45.3 2 2 1 25 501.44 11 ↓

    Analogs

    57521
    57521
    32009823
    32009823
    32122136
    32122136
    32122137
    32122137
    37871938
    37871938

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tulobuterol hydrochloride Tulobuterol hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 27 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 6310 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) 2.73 4.36 -33.57 3 2 1 37 228.743 4 ↓

    Analogs

    32009823
    32009823
    32122136
    32122136
    32122137
    32122137
    20236
    20236

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tulobuterol hydrochloride Tulobuterol hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 32 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 6310 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) 2.73 4.38 -33.66 3 2 1 37 228.743 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Guanfacine hydrochloride Guanfacine hydrochloride

    Find On: PubMed — Wikipedia — Google

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    And 13 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NISCH-1-E Nischarin (cluster #1 Of 4), Eukaryotic Eukaryotes 19 0.72 Binding ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 3981 0.50 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 3.41 -10.45 4 4 0 81 246.097 2 ↓

    Parameters Provided:

    target.name = Z50425-9-O
target.type = F10
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 'Z50425-9-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=Z50425-9-O&target.type=F10&filter.purchasability=purchasable

    Embed Link to Results

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