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

    Analogs

    8090
    8090

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-methyl-5-pyrrolidin-2-ylisoxazole 3-methyl-5-pyrrolidin-2-ylisoxazole

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    And 21 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
    ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.03 3.6 -40.56 2 3 1 43 153.205 1 ↓

    Analogs

    4098885
    4098885

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethanone, 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)- (9CI) Ethanone, 1-(9-azabicyclo[4.2.1]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 90 0.82 Binding ≤ 10μM
    ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB-3-E Acetylcholine Receptor Protein Beta Chain (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 19 0.90 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
    ACHG-3-E Acetylcholine Receptor Protein Gamma Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1 1.05 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.81 Functional ≤ 10μM
    Z104287-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 3), Other Other 25 0.89 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 1 1.05 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 48 0.85 Binding ≤ 10μM
    Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2000 0.66 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 4.05 -42.61 2 2 1 34 166.244 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[6-(4-fluorophenyl)-3-pyridinyl]-N'-[4-(1-piperidinyl)butyl]-Urea N-[6-(4-fluorophenyl)-3-pyridiny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 44 0.38 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7500 0.27 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1300 0.31 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.37 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.91 9.51 -44.89 3 5 1 58 371.48 7 ↓

    Analogs

    38482183
    38482183

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-aminoethoxy)-5-chloropyridine dihydrochloride 3-(2-aminoethoxy)-5-chloropyridi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 140 0.87 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.55 0.92 -46.34 3 3 1 50 173.623 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-2-[(6-methyl-3-pyridyl)oxy]ethanamine N,N-dimethyl-2-[(6-methyl-3-pyri…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.01 5.05 -36.64 1 3 1 27 181.259 4 ↓
    Lo Low (pH 4.5-6) 1.01 5.3 -83.49 2 3 2 28 182.267 4 ↓

    Analogs

    34380715
    34380715

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC006435 DNC006435

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 35 0.95 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.71 2.31 -40.34 2 3 1 39 153.205 4 ↓
    Lo Low (pH 4.5-6) 0.71 2.59 -88.63 3 3 2 40 154.213 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Propanamine, 1-[(6-fluoro-3-pyridinyl)oxy]-N,N-dimethyl-, (2R)- (9CI) 2-Propanamine, 1-[(6-fluoro-3-py…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 70 0.72 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.79 4.9 -39.55 1 3 1 27 199.249 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Propanamine, 1-[(6-fluoro-3-pyridinyl)oxy]-N,N-dimethyl-, (2S)- (9CI) 2-Propanamine, 1-[(6-fluoro-3-py…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.79 4.9 -39.59 1 3 1 27 199.249 4 ↓

    Analogs

    34439128
    34439128

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethanamine, N-methyl-2-[(5-nitro-3-pyridinyl)oxy]- (9CI) Ethanamine, N-methyl-2-[(5-nitro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 560 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.81 2.95 -48.02 2 6 1 85 198.202 5 ↓
    Lo Low (pH 4.5-6) 0.81 3.24 -106.65 3 6 2 86 199.21 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5-bromo-3-pyridyl)oxy]-N,N-dimethyl-ethanamine 2-[(5-bromo-3-pyridyl)oxy]-N,N-d…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.91 5.05 -37.6 1 3 1 27 246.128 4 ↓
    Lo Low (pH 4.5-6) 1.91 5.34 -90.07 2 3 2 28 247.136 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-22336 LS-22336

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.83 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHE-1-E Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    Q8BGP7-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.82 Functional ≤ 10μM
    ACHA4-2-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.69 Functional ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 0 0.00 Binding ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 17 0.78 Binding ≤ 10μM
    Z104284-1-O Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
    Z104285-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
    Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 700 0.62 Binding ≤ 10μM
    Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 0 0.00 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 8 0.81 Binding ≤ 10μM
    Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 50 0.73 Functional ≤ 10μM
    Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other Other 16 0.78 Functional ≤ 10μM
    Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 28 0.76 Functional ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other Other 1 0.90 Functional ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other Other 14 0.79 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 37 0.74 Functional ≤ 10μM
    Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 7 0.82 Functional ≤ 10μM
    Z80545-3-O TE-671 (cluster #3 Of 3), Other Other 1260 0.59 Functional ≤ 10μM
    Z81074-1-O K177cell Line (cluster #1 Of 1), Other Other 350 0.65 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) 1.98 4.97 -42.26 2 2 1 29 209.7 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-22336 LS-22336

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    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHE-1-E Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
    Q8BGP7-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.82 Functional ≤ 10μM
    ACHA4-2-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.69 Functional ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 17 0.78 Binding ≤ 10μM
    Z104284-1-O Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
    Z104285-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
    Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 700 0.62 Binding ≤ 10μM
    Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 8 0.81 Binding ≤ 10μM
    Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 50 0.73 Functional ≤ 10μM
    Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other Other 16 0.78 Functional ≤ 10μM
    Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 28 0.76 Functional ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other Other 14 0.79 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 37 0.74 Functional ≤ 10μM
    Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 7 0.82 Functional ≤ 10μM
    Z80545-3-O TE-671 (cluster #3 Of 3), Other Other 1260 0.59 Functional ≤ 10μM
    Z81074-1-O K177cell Line (cluster #1 Of 1), Other Other 350 0.65 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) 1.98 4.48 -44.23 2 2 1 29 209.7 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2,4-Dimethoxybenzyl)-3,4,5,6-tetrahydro-2,3'-bipyridine 3-(2,4-Dimethoxybenzyl)-3,4,5,6-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4340 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) 3.23 6.45 -9.08 0 4 0 44 310.397 5 ↓
    Lo Low (pH 4.5-6) 3.23 7.29 -34.14 1 4 1 45 311.405 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2,4-Dimethoxybenzyl)-3,4,5,6-tetrahydro-2,3'-bipyridine 3-(2,4-Dimethoxybenzyl)-3,4,5,6-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4340 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) 3.23 6.38 -7.47 0 4 0 44 310.397 5 ↓
    Lo Low (pH 4.5-6) 3.23 7.21 -32.57 1 4 1 45 311.405 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DMAB-ANABASEINE DIHYDROCHLORIDE DMAB-ANABASEINE DIHYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 80 0.45 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 170 0.43 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.40 8.58 -28.64 1 3 1 30 292.406 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Acetylcholine chloride Acetylcholine chloride

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    And 73 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA2-3-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 3509 0.76 Binding ≤ 10μM
    ACHB2-3-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
    ACHB4-4-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
    ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.74 Binding ≤ 10μM
    ACHP-1-E Acetylcholine-binding Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.77 Binding ≤ 10μM
    ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 770 0.86 Binding ≤ 10μM
    ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.93 Binding ≤ 10μM
    ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.85 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8900 0.71 Functional ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.76 Functional ≤ 10μM
    ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 1.26 Functional ≤ 10μM
    ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.93 Functional ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 1.19 Functional ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 1.12 Functional ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic Eukaryotes 630 0.87 Functional ≤ 10μM
    Z104281-1-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other Other 41 1.03 Binding ≤ 10μM
    Z104286-1-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other Other 11 1.11 Binding ≤ 10μM
    Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other Other 881 0.85 Binding ≤ 10μM
    Z104289-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other Other 83 0.99 Binding ≤ 10μM
    Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 8 1.13 Binding ≤ 10μM
    Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 12 1.11 Binding ≤ 10μM
    Z102306-2-O Aorta (cluster #2 Of 6), Other Other 1000 0.84 Functional ≤ 10μM
    Z104287-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 8700 0.71 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) -3.56 6.42 -34.1 0 3 1 26 146.21 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1-benzyl-4-piperidyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methyl-triazole-4-carboxamide N-[(1-benzyl-4-piperidyl)methyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.96 2.03 -41.43 1 6 1 55 438.983 7 ↓

    Analogs

    135987
    135987
    135989
    135989
    135992
    135992
    548099
    548099
    548101
    548101

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzoclidine Benzoclidine

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    And 14 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 2600 0.46 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) 2.76 8.72 -36.25 1 3 1 31 232.303 3 ↓

    Analogs

    548099
    548099
    548101
    548101
    550692
    550692
    550694
    550694
    4581319
    4581319

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzoclidine Benzoclidine

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    And 12 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 2600 0.46 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) 2.76 8.72 -36.24 1 3 1 31 232.303 3 ↓

    Analogs

    56446
    56446
    156831
    156831
    156931
    156931
    519487
    519487
    1081316
    1081316

    Draw Identity 99% 90% 80% 70%

    Popular Name: lobeline hydrochloride lobeline hydrochloride

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    And 37 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
    ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
    VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.31 Binding ≤ 10μM
    VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
    CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.39 ADME/T ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.47 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 40 0.41 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 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) 3.73 10.48 -45.25 2 3 1 42 338.471 6 ↓
    Hi High (pH 8-9.5) 3.73 8.25 -8.89 1 3 0 41 337.463 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 552-72-7; C10156; Lobelanidine 552-72-7; C10156; Lobelanidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA2-6-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHB2-6-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.39 8.25 -39.49 3 3 1 45 340.487 6 ↓

    Analogs

    4502282
    4502282
    15829894
    15829894
    27662434
    27662434
    34475100
    34475100
    34938206
    34938206

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-6-(4-methylpiperazin-1-yl)pyridazine 3-chloro-6-(4-methylpiperazin-1-…

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    And 27 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.79 Binding ≤ 10μM
    ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 14 0.79 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.54 4.24 -42.33 1 4 1 33 213.692 1 ↓

    Analogs

    15829894
    15829894
    27662434
    27662434
    34475100
    34475100
    34938206
    34938206
    41677403
    41677403

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Chloro-6-piperazinopyridazine 3-Chloro-6-piperazinopyridazine

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    And 30 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 32 0.81 Binding ≤ 10μM
    ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 32 0.81 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 1030 0.64 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.95 3.21 -49.5 2 4 1 46 199.665 1 ↓
    Hi High (pH 8-9.5) 0.95 1.91 -7.65 1 4 0 41 198.657 1 ↓

    Analogs

    34938206
    34938206
    41684221
    41684221
    42796246
    42796246

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(6-chloropyridazin-3-yl)-4-methyl-1,4-diazepane 1-(6-chloropyridazin-3-yl)-4-met…

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.62 Binding ≤ 10μM
    ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 220 0.62 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.81 5.36 -42.54 1 4 1 33 227.719 1 ↓

    Analogs

    4897762
    4897762

    Draw Identity 99% 90% 80% 70%

    Popular Name: DBO-83 DBO-83

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.78 Binding ≤ 10μM
    ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 4 0.78 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4100 0.50 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.67 4.48 -48.25 2 4 1 46 225.703 1 ↓

    Analogs

    34938206
    34938206
    41684221
    41684221
    42796246
    42796246

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(6-chloropyridazin-3-yl)-1,4-diazepane hydrochloride 1-(6-chloropyridazin-3-yl)-1,4-d…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.87 Binding ≤ 10μM
    ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 2 0.87 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.22 2.67 -49.94 2 4 1 46 213.692 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: GTS-21 GTS-21

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    And 10 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.41 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 84 0.43 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10000 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) 3.16 -1.23 -8.69 0 4 0 43 308.381 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Isoxazole, 3-ethyl-5-(2-pyrrolidinyl)-, (R)- (9CI) Isoxazole, 3-ethyl-5-(2-pyrrolid…

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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
    ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
    ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.60 4.33 -39.72 2 3 1 43 167.232 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Varenicline tartrate Varenicline tartrate

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    And 22 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 3540 0.48 Binding ≤ 10μM
    ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 322 0.57 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 3540 0.48 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 3540 0.48 Binding ≤ 10μM
    ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 3540 0.48 Binding ≤ 10μM
    Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 8200 0.45 Binding ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 617 0.54 Binding ≤ 10μM
    Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 240 0.58 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 0 0.00 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.01 -2.77 -43.65 2 3 1 42 212.276 0 ↓
    Hi High (pH 8-9.5) 5.37 14.31 -14.39 0 6 0 76 526.592 1 ↓

    Analogs

    5161973
    5161973

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4,5-Dihydro-1H-imidazol-2-yl)pyridine 3-(4,5-Dihydro-1H-imidazol-2-yl)…

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    And 18 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 3570 0.69 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.43 2.01 -31.14 2 3 1 39 148.189 1 ↓
    Lo Low (pH 4.5-6) -0.43 2.29 -90.58 3 3 2 40 149.197 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pyridine, 3-[(1E)-2-(1-ethyl-4,5-dihydro-1H-imidazol-2-yl)ethenyl]- (9CI) Pyridine, 3-[(1E)-2-(1-ethyl-4,5…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 5010 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) 1.44 6.06 -31.2 1 3 1 30 202.281 3 ↓
    Lo Low (pH 4.5-6) 1.44 6.34 -83.27 2 3 2 31 203.289 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-2-(3-pyridyl)ethanamine N,N-dimethyl-2-(3-pyridyl)ethana…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 47 0.93 Binding ≤ 10μM
    ACHP-2-E Acetylcholine-binding Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 3162 0.70 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.91 1.46 -39.03 1 2 1 17 151.233 3 ↓
    Lo Low (pH 4.5-6) 0.91 1.57 -88.04 2 2 2 18 152.241 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-2-(3-pyridyl)acetamidine N,N-dimethyl-2-(3-pyridyl)acetam…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.59 4.03 -31.32 2 3 1 42 164.232 3 ↓
    Hi High (pH 8-9.5) -1.98 4 -8.18 2 3 0 42 163.224 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pyridine, 3-[(4,5-dihydro-1H-imidazol-2-yl)methoxy]- (9CI) Pyridine, 3-[(4,5-dihydro-1H-imi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM
    ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 1400 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.49 1.65 -32.73 2 4 1 48 178.215 3 ↓
    Lo Low (pH 4.5-6) 0.49 1.92 -85.07 3 4 2 49 179.223 3 ↓

    Analogs

    53132543
    53132543

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-pyridinyl)ethanimidamide dihydrochloride 2-(3-pyridinyl)ethanimidamide di…

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    And 30 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-4-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 1510 0.81 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.03 1.29 -34.74 4 3 1 65 136.178 2 ↓
    Lo Low (pH 4.5-6) -0.03 1.58 -91.14 5 3 2 66 137.186 2 ↓

    Analogs

    519487
    519487
    1624
    1624

    Draw Identity 99% 90% 80% 70%

    Popular Name: lobeline hydrochloride lobeline hydrochloride

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    And 19 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
    VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.31 Binding ≤ 10μM
    CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.39 ADME/T ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.73 10.67 -44.31 2 3 1 42 338.471 6 ↓
    Hi High (pH 8-9.5) 3.73 8.5 -7.31 1 3 0 41 337.463 6 ↓

    Analogs

    4245635
    4245635
    38153422
    38153422

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tubocurarine chloride Tubocurarine chloride

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4790 0.17 Binding ≤ 10μM
    KCNN1-1-E Small Conductance Calcium-activated Potassium Channel Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
    KCNN2-1-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
    KCNN3-1-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.17 Binding ≤ 10μM
    KCNN1-1-E Small Conductance Calcium-activated Potassium Channel Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7500 0.16 Functional ≤ 10μM
    KCNN2-1-E Small Conductance Calcium-activated Potassium Channel Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7500 0.16 Functional ≤ 10μM
    KCNN3-1-E Small Conductance Calcium-activated Potassium Channel Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7500 0.16 Functional ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 9720 0.16 Binding ≤ 10μM
    Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 2000 0.18 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.99 3.03 -94.42 3 8 2 81 610.751 2 ↓

    Analogs

    3704277
    3704277

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(4-methoxyphenyl)-1-methyl-pyrrolidine (2S)-2-(4-methoxyphenyl)-1-methy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 707 0.62 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) 2.38 6.34 -35.48 1 2 1 14 192.282 2 ↓

    Analogs

    3704277
    3704277

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(4-methoxyphenyl)-1-methyl-pyrrolidine (2R)-2-(4-methoxyphenyl)-1-methy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 707 0.62 Binding ≤ 10μM
    ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 707 0.62 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) 2.38 6.94 -35.04 1 2 1 14 192.282 2 ↓

    Analogs

    1912635
    1912635

    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
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1662 0.45 Binding ≤ 10μM
    5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1662 0.45 Binding ≤ 10μM
    5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1662 0.45 Binding ≤ 10μM
    5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1662 0.45 Binding ≤ 10μM
    5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1662 0.45 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 27 0.59 Binding ≤ 10μM
    ACHP-3-E Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic Eukaryotes 2089 0.44 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 154 0.53 Functional ≤ 10μM
    5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4541 0.42 Functional ≤ 10μM
    5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 154 0.53 Functional ≤ 10μM
    5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 154 0.53 Functional ≤ 10μM
    5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 154 0.53 Functional ≤ 10μM
    ACHA7-3-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 154 0.53 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4541 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 6.99 -40.22 2 3 1 34 265.764 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: quinuclidin-3-yl quinuclidin-3-yl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 120 0.54 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 1950 0.44 Binding ≤ 10μM
    ACHP-2-E Acetylcholine-binding Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 7943 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.30 -0.87 -37.46 2 4 1 43 247.318 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: quinuclidin-3-yl quinuclidin-3-yl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 120 0.54 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) 2.30 -0.88 -37.56 2 4 1 43 247.318 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2R,3R)-2-(3-pyridylmethyl)quinuclidin-3-yl]benzofuran-2-carboxamide N-[(2R,3R)-2-(3-pyridylmethyl)qu…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 33 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) 2.90 9.86 -44.69 2 5 1 60 362.453 4 ↓
    Lo Low (pH 4.5-6) 2.90 10.32 -107.06 3 5 2 61 363.461 4 ↓

    Analogs

    34463140
    34463140

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ammonium, (2-phenoxyethyl)trimethyl-, bromide; LS-18846; Phenoxyethyltrimethylammonium bromide; Phenylcholine ether bromide; Trimethyl(2-phenoxyethyl)ammonium bromide Ammonium, (2-phenoxyethyl)trimet…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 1100 0.64 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.95 3.81 -31.73 0 2 1 9 180.271 4 ↓

    Analogs

    36785731
    36785731
    36785733
    36785733
    36999045
    36999045
    36999046
    36999046
    37000350
    37000350

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(3R)-quinuclidin-3-yl]indoline-5-carboxamide N-[(3R)-quinuclidin-3-yl]indolin…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 83 0.50 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Functional ≤ 10μM
    5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Functional ≤ 10μM
    5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Functional ≤ 10μM
    5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Functional ≤ 10μM
    5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Functional ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.44 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.61 5.68 -39.72 3 4 1 46 272.372 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PHA-543613 PHA-543613

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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
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 511 0.44 Binding ≤ 10μM
    5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 511 0.44 Binding ≤ 10μM
    5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 511 0.44 Binding ≤ 10μM
    5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 511 0.44 Binding ≤ 10μM
    5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 511 0.44 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.50 Functional ≤ 10μM
    5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.50 Functional ≤ 10μM
    5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.50 Functional ≤ 10μM
    5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.50 Functional ≤ 10μM
    5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.50 Functional ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 65 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) 1.47 5.15 -40.57 2 5 1 60 272.328 2 ↓

    Analogs

    4098884
    4098884

    Draw Identity 99% 90% 80% 70%

    Popular Name: Anatoxin a Anatoxin a

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB-3-E Acetylcholine Receptor Protein Beta Chain (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
    ACHG-3-E Acetylcholine Receptor Protein Gamma Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1 1.05 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.81 Functional ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 48 0.85 Binding ≤ 10μM
    Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2000 0.66 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 -0.69 -42.22 2 2 1 33 166.244 1 ↓

    Analogs

    391820
    391820

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(Pyrrolidin-2-yl)pyridine 3-(Pyrrolidin-2-yl)pyridine

    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
    ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
    ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 3 1.08 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 730 0.78 Binding ≤ 10μM
    ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
    ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 17 0.99 Binding ≤ 10μM
    ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.90 Binding ≤ 10μM
    ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
    Q8BGP7-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 1.08 Binding ≤ 10μM
    Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 29 0.96 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 30 0.96 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.85 3.72 -39.03 2 2 1 29 149.217 1 ↓
    Lo Low (pH 4.5-6) 0.85 4 -97.03 3 2 2 31 150.225 1 ↓

    Analogs

    3786099
    3786099

    Draw Identity 99% 90% 80% 70%

    Popular Name: ABT-418hydrochloride ABT-418hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
    ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
    ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.98 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.27 5.81 -35.61 1 3 1 30 167.232 1 ↓

    Analogs

    8089
    8089

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-methyl-5-pyrrolidin-2-ylisoxazole 3-methyl-5-pyrrolidin-2-ylisoxazole

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 21 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
    ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.03 3.56 -40.1 2 3 1 43 153.205 1 ↓

    Parameters Provided:

    annotation.name = ACHA7_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ACHA7\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=ACHA7_RAT&filter.purchasability=purchasable

    Embed Link to Results

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