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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: R-87926 R-87926

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.31 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.31 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2939 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) 4.31 -1 -57.15 2 5 1 50 434.532 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,3S)-N-(((R)-6-methoxy-1-methyl-1-(trifluoromethyl)isochroman-7-yl)methyl)-2-phenylpiperidin-3-amine (2S,3S)-N-(((R)-6-methoxy-1-meth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 48 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) 4.52 9.67 -37.5 3 4 1 47 435.51 6 ↓
    Hi High (pH 8-9.5) 4.52 8.36 -5.3 2 4 0 43 434.502 6 ↓
    Mid Mid (pH 6-8) 4.52 9.39 -31.02 3 4 1 47 435.51 6 ↓

    Analogs

    26506755
    26506755

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)amino)propanamide (S)-2-((4-((3-Fluorobenzyl)oxy)b…

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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
    AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 80 0.45 Binding ≤ 10μM
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8200 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.91 4.1 -11.5 3 4 0 64 302.349 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fugu poison Fugu poison

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
    SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
    SCN2A-3-E Sodium Channel Protein Type II Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 14 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) -4.42 -15.04 -31.58 10 11 1 192 320.278 1 ↓

    Analogs

    32120631
    32120631
    53084692
    53084692

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC013330 DNC013330

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 450 0.40 Binding ≤ 10μM
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8500 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8500 0.32 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8500 0.32 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8500 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 280 0.42 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) 2.91 5.36 -46.69 4 4 1 69 303.357 7 ↓
    Mid Mid (pH 6-8) 2.91 4.13 -14.53 3 4 0 64 302.349 7 ↓

    Analogs

    1590400
    1590400

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dibucaine hydrochloride Dibucaine hydrochloride

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    And 33 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.33 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.33 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.33 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 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) 3.99 7.72 -43.2 2 5 1 56 344.479 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Droperidol Droperidol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 7490 0.26 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.37 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 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) 3.40 9.39 -17.93 1 5 0 58 379.435 6 ↓

    Analogs

    4215003
    4215003
    36225766
    36225766

    Draw Identity 99% 90% 80% 70%

    Popular Name: PROPARACAINE PROPARACAINE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.24 7.86 -36.89 3 5 1 66 295.403 10 ↓

    Analogs

    2034892
    2034892

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hexylcaine Hexylcaine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.16 9.32 -39.71 2 3 1 43 262.373 6 ↓

    Analogs

    365
    365

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hexylcaine Hexylcaine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.16 9.28 -39.66 2 3 1 43 262.373 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benoxinate hydrochloride Benoxinate hydrochloride

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    And 23 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.35 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.35 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.35 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.80 8.64 -36.76 3 5 1 66 309.43 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dilazep dihydrochloride Dilazep dihydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.20 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.20 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.20 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.20 Binding ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.17 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 12.07 -53.64 1 12 1 116 605.705 18 ↓
    Hi High (pH 8-9.5) 3.90 9.88 -15.28 0 12 0 114 604.697 18 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN INN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.20 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.20 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.20 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.20 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 11.42 -55.11 1 12 1 116 593.694 21 ↓
    Hi High (pH 8-9.5) 3.77 9.1 -14.99 0 12 0 114 592.686 21 ↓
    Lo Low (pH 4.5-6) 3.77 13.74 -137.99 2 12 2 117 594.702 21 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Meprylcaine hydrochloride Meprylcaine hydrochloride

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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
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7600 0.42 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7600 0.42 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7600 0.42 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7600 0.42 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 7.92 -37.82 2 3 1 43 236.335 7 ↓
    Hi High (pH 8-9.5) 3.58 6.69 -5.41 1 3 0 38 235.327 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quinine Quinine

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    And 101 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.36 ADME/T ≤ 10μM
    CP2DI-1-E Cytochrome P450 2D18 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.34 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.41 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 652 0.36 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 81 0.41 Functional ≤ 10μM
    Z50460-2-O Leishmania Major (cluster #2 Of 4), Other Other 9530 0.29 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 10000 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) 3.06 7.18 -40.05 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 7.62 -89.58 3 4 2 48 326.44 4 ↓

    Analogs

    56556
    56556
    4071759
    4071759
    32102194
    32102194
    32102197
    32102197

    Draw Identity 99% 90% 80% 70%

    Popular Name: Propranolol Propranolol

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    And 72 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1700 0.43 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
    ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 9700 0.37 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.60 Binding ≤ 10μM
    ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.60 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.42 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.47 ADME/T ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3162 0.41 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) 2.97 5.45 -42.19 3 3 1 46 260.357 6 ↓
    Hi High (pH 8-9.5) 2.97 4.16 -6.9 2 3 0 41 259.349 6 ↓

    Analogs

    4071759
    4071759
    32102194
    32102194
    32102197
    32102197
    20240
    20240

    Draw Identity 99% 90% 80% 70%

    Popular Name: Propranolol Propranolol

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    And 69 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 55 0.53 Binding ≤ 10μM
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
    5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
    5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8100 0.38 Binding ≤ 10μM
    5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 5900 0.39 Binding ≤ 10μM
    5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.43 Binding ≤ 10μM
    ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
    ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 9700 0.37 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.60 Binding ≤ 10μM
    ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
    ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.60 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    5HT1B-2-E Serotonin 1b (5-HT1b) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4100 0.40 Functional ≤ 10μM
    CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.43 ADME/T ≤ 10μM
    CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.42 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.48 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.47 ADME/T ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3162 0.41 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) 2.97 5.47 -42.1 3 3 1 46 260.357 6 ↓
    Hi High (pH 8-9.5) 2.97 4.28 -6.82 2 3 0 41 259.349 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-ISOBUTYL-1-METHYLXANTHINE 3-ISOBUTYL-1-METHYLXANTHINE

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    Vendors

    And 29 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5900 0.46 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.45 Binding ≤ 10μM
    AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9100 0.44 Binding ≤ 10μM
    AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
    PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 3020 0.48 Binding ≤ 10μM
    PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
    PDE7B-1-E Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.45 Functional ≤ 10μM
    AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.46 Functional ≤ 10μM
    PDE1B-2-E Phosphodiesterase 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
    PDE1C-2-E Phosphodiesterase 1C (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
    Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
    Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 800 0.53 Binding ≤ 10μM
    Z50588-1-O Canis Familiaris (cluster #1 Of 7), Other Other 5500 0.46 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3500 0.48 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) 1.12 5.25 -10.93 1 6 0 73 222.248 2 ↓

    Analogs

    4245652
    4245652
    6382413
    6382413
    6382449
    6382449

    Draw Identity 99% 90% 80% 70%

    Popular Name: Diperodon hydrochloride Diperodon hydrochloride

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    Vendors

    And 9 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 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) 4.13 9.24 -38.35 3 7 1 81 398.483 9 ↓

    Analogs

    6382413
    6382413
    6382449
    6382449
    4213008
    4213008

    Draw Identity 99% 90% 80% 70%

    Popular Name: Diperodon hydrochloride Diperodon hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 8 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 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) 4.13 9.06 -37.56 3 7 1 81 398.483 9 ↓

    Analogs

    36093297
    36093297

    Draw Identity 99% 90% 80% 70%

    Popular Name: (9R)-10,11-Dihydro-6'-(3-methylbutoxy)cinchonan-9-ol; 10,11-Dihydro-6'-(3-methylbutoxy)cinchonan-9-ol; BRN 0093871; C24H34N2O2; Eucupin; Eucupine; Euprocin; Euprocin [INN]; Euprocina [INN-Spanish]; Euprocine [INN-French]; Euprocinum [INN-Latin]; Hydrocupr (9R)-10,11-Dihydro-6'-(3-methylb…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 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) 4.95 9.46 -40.84 2 4 1 47 383.556 7 ↓
    Mid Mid (pH 6-8) 4.95 9.9 -91.88 3 4 2 48 384.564 7 ↓

    Analogs

    608368
    608368

    Draw Identity 99% 90% 80% 70%

    Popular Name: (9R)-10,11-Dihydro-6'-(3-methylbutoxy)cinchonan-9-ol; 10,11-Dihydro-6'-(3-methylbutoxy)cinchonan-9-ol; BRN 0093871; C24H34N2O2; Eucupin; Eucupine; Euprocin; Euprocin [INN]; Euprocina [INN-Spanish]; Euprocine [INN-French]; Euprocinum [INN-Latin]; Hydrocupr (9R)-10,11-Dihydro-6'-(3-methylb…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 740 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) 4.95 9.45 -40.79 2 4 1 47 383.556 7 ↓
    Mid Mid (pH 6-8) 4.95 9.89 -91.48 3 4 2 48 384.564 7 ↓

    Analogs

    4529024
    4529024
    4529109
    4529109

    Draw Identity 99% 90% 80% 70%

    Popular Name: ICI-118551 ICI-118551

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.93 6.5 -41.6 3 3 1 46 278.416 6 ↓
    Hi High (pH 8-9.5) 2.93 5.65 -4.76 2 3 0 41 277.408 6 ↓

    Analogs

    4529024
    4529024
    4529109
    4529109

    Draw Identity 99% 90% 80% 70%

    Popular Name: ICI-118551 ICI-118551

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.93 6.51 -41.45 3 3 1 46 278.416 6 ↓
    Hi High (pH 8-9.5) 2.93 5.49 -5.18 2 3 0 41 277.408 6 ↓

    Analogs

    4529024
    4529024
    4529109
    4529109

    Draw Identity 99% 90% 80% 70%

    Popular Name: ICI-118551 ICI-118551

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.93 6.23 -38.07 3 3 1 46 278.416 6 ↓
    Hi High (pH 8-9.5) 2.93 5.14 -6.01 2 3 0 41 277.408 6 ↓

    Analogs

    4529024
    4529024
    4529109
    4529109

    Draw Identity 99% 90% 80% 70%

    Popular Name: ICI-118551 ICI-118551

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2512 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) 2.93 6.21 -38.1 3 3 1 46 278.416 6 ↓
    Hi High (pH 8-9.5) 2.93 5.23 -5.38 2 3 0 41 277.408 6 ↓

    Analogs

    57062
    57062
    5782671
    5782671
    26516509
    26516509
    26516511
    26516511
    34332138
    34332138

    Draw Identity 99% 90% 80% 70%

    Popular Name: Mexiletine hydrochloride Mexiletine hydrochloride

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    Vendors

    And 45 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 10000 0.54 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.60 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) 2.00 4.38 -41.8 3 2 1 37 180.271 3 ↓
    Hi High (pH 8-9.5) 2.00 4 -3.75 2 2 0 35 179.263 3 ↓

    Analogs

    5782671
    5782671
    26516509
    26516509
    26516511
    26516511
    34332138
    34332138
    20257
    20257

    Draw Identity 99% 90% 80% 70%

    Popular Name: Mexiletine hydrochloride Mexiletine hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 47 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 10000 0.54 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.60 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) 2.00 4.38 -41.79 3 2 1 37 180.271 3 ↓
    Hi High (pH 8-9.5) 2.00 4.06 -2.66 2 2 0 35 179.263 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quinacrine dihydrochloride Quinacrine dihydrochloride

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    Vendors

    And 34 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
    PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.27 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 33 0.37 Functional ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 8 0.40 Functional ≤ 10μM
    Z80578-1-O UV4 (cluster #1 Of 1), Other Other 140 0.34 Functional ≤ 10μM
    Z80667-1-O AA8 (cluster #1 Of 2), Other Other 1700 0.29 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 800 0.30 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) 6.56 11.66 -76.98 3 4 2 40 401.982 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quinacrine dihydrochloride Quinacrine dihydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 33 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4500 0.27 Binding ≤ 10μM
    PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.27 Binding ≤ 10μM
    ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.27 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 33 0.37 Functional ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 8 0.40 Functional ≤ 10μM
    Z80578-1-O UV4 (cluster #1 Of 1), Other Other 140 0.34 Functional ≤ 10μM
    Z80667-1-O AA8 (cluster #1 Of 2), Other Other 1700 0.29 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 800 0.30 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) 6.56 11.53 -77.73 3 4 2 40 401.982 9 ↓

    Analogs

    1280206
    1280206
    1319234
    1319234
    4289113
    4289113
    4521307
    4521307
    6484901
    6484901

    Draw Identity 99% 90% 80% 70%

    Popular Name: MI MI

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 9 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 7.17 -40.03 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 7.61 -90.06 3 4 2 48 326.44 4 ↓

    Analogs

    4289113
    4289113
    4521307
    4521307
    6484901
    6484901

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 45 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 6.3 -41.9 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 6.73 -91.82 3 4 2 48 326.44 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quinidine Quinidine

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 75 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 7.47 -38.76 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 7.91 -89.66 3 4 2 48 326.44 4 ↓

    Analogs

    402416
    402416

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quindine Quindine

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 14 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 6.29 -42.11 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 6.72 -92.39 3 4 2 48 326.44 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pimozide Pimozide

    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
    5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.29 Binding ≤ 10μM
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
    CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7300 0.21 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3760 0.22 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 990 0.25 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 372 0.26 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 340 0.27 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 18 0.32 Functional ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.25 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4900 0.22 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9700 0.21 ADME/T ≤ 10μM
    DRD2-7-E Dopamine D2 Receptor (cluster #7 Of 24), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.21 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) 5.62 15.68 -51.49 2 4 1 42 462.564 7 ↓

    Parameters Provided:

    target.name = SCN2A-2-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 'SCN2A-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=SCN2A-2-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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