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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-2-(4-methyl-1-piperidyl)pyrimidin-4-amine N-benzyl-2-(4-methyl-1-piperidyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 390 0.43 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2900 0.37 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.50 11.54 -29.51 2 4 1 42 283.399 4 ↓
    Mid Mid (pH 6-8) 3.50 11.22 -6.18 1 4 0 41 282.391 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-methyl-1-piperidyl)-N-phenethyl-pyrimidin-4-amine 2-(4-methyl-1-piperidyl)-N-phene…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 8800 0.32 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.91 12 -6.52 1 4 0 41 296.418 5 ↓
    Mid Mid (pH 6-8) 3.91 12.32 -28.92 2 4 1 42 297.426 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine N-benzyl-2-(4-methylpiperazin-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 560 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.24 10.78 -89.13 3 5 2 47 285.395 4 ↓
    Hi High (pH 8-9.5) 2.24 8.09 -6.47 1 5 0 44 283.379 4 ↓
    Mid Mid (pH 6-8) 2.24 10.44 -37.81 2 5 1 45 284.387 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014365 DNC014365

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 4800 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.60 8.96 -7.35 1 5 0 50 284.363 5 ↓
    Lo Low (pH 4.5-6) 2.60 9.31 -31.21 2 5 1 52 285.371 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014361 DNC014361

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 8700 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) 2.76 9.98 -28.84 2 4 1 42 255.345 4 ↓
    Mid Mid (pH 6-8) 2.76 9.57 -7.64 1 4 0 41 254.337 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014362 DNC014362

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 500 0.44 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.20 8.18 -7.1 1 5 0 50 270.336 4 ↓
    Mid Mid (pH 6-8) 2.20 8.53 -31.78 2 5 1 52 271.344 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BERBERINE CHLORIDE BERBERINE CHLORIDE

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    And 99 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 374 0.36 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 9200 0.28 Binding ≤ 10μM
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 1100 0.33 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 800 0.34 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 968 0.34 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 680 0.35 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.39 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6270 0.29 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7320 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.20 8.91 -32.71 0 5 1 41 336.367 2 ↓

    Analogs

    338122
    338122

    Draw Identity 99% 90% 80% 70%

    Popular Name: Palmatine Palmatine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.33 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.05 9.24 -33.78 0 5 1 41 352.41 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-61263 LS-61263

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.24 9.11 -38.62 0 5 1 41 352.41 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,4-dimethylphenoxy)-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]acetamide 2-(2,4-dimethylphenoxy)-N-[4-(pi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.33 12.13 -42.76 2 4 1 43 353.486 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide N-[4-(diethylamino)phenyl]-7-(di…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.91 10.4 -70.51 2 7 0 77 375.403 6 ↓
    Mid Mid (pH 6-8) 2.91 10.33 -16 1 7 0 75 374.395 6 ↓

    Analogs

    518852
    518852
    3881813
    3881813
    4026621
    4026621
    4102420
    4102420
    4102421
    4102421

    Draw Identity 99% 90% 80% 70%

    Popular Name: Galanthamine hydrobromide Galanthamine hydrobromide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8404 0.34 Binding ≤ 10μM
    Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.35 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.34 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.40 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.54 4.72 -50.25 2 4 1 43 288.367 1 ↓

    Analogs

    9848635
    9848635
    20384189
    20384189
    20384198
    20384198
    9848625
    9848625

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-(3,5-dimethyl-1-piperidyl)propyl]-2-(ethyl-methyl-oxo-BLAHyl)-acetamide N-[3-(3,5-dimethyl-1-piperidyl)p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2000 0.26 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) 3.09 -0.08 -50.17 2 7 1 72 444.625 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[5-[4-(azepane-1-carbonyl)-1-piperidyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one 1-[5-[4-(azepane-1-carbonyl)-1-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.78 8.65 -17.43 0 7 0 70 377.514 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-chloro-4-[2-(1-piperidyl)acetyl]amino-phenyl]-2-(1-piperidyl)acetamide N-[3-chloro-4-[2-(1-piperidyl)ac…

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.51 -1.03 -84.3 4 6 2 67 394.947 6 ↓

    Analogs

    4863210
    4863210

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(dimethylamino)ethyl]-N-(5-ethyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)amine N-[2-(dimethylamino)ethyl]-N-(5-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.84 -2.18 -42.93 2 5 1 55 356.519 5 ↓

    Analogs

    6646942
    6646942

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-2-methoxy-N-[4-(1-piperidylmethyl)phenyl]-benzamide 5-bromo-2-methoxy-N-[4-(1-piperi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.88 0.56 -40.98 2 4 1 42 404.328 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 3279 0.24 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) 3.85 1.69 -50.66 2 7 1 78 461.604 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2,3,4-tetrahydroacridin-9-amine 1,2,3,4-tetrahydroacridin-9-amine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 88 0.66 Binding ≤ 10μM
    ACHE-1-E Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.69 Binding ≤ 10μM
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.62 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
    CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    HNMT-1-E Histamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.65 Binding ≤ 10μM
    Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.66 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.49 Functional ≤ 10μM
    Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 7900 0.48 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.48 Functional ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1940 0.53 ADME/T ≤ 10μM
    Z104298-1-O Glutamate NMDA Receptor; GRIN1/GRIN2A (cluster #1 Of 2), Other Other 4900 0.50 Binding ≤ 10μM
    Z104303-4-O Muscarinic Acetylcholine Receptor (cluster #4 Of 7), Other Other 7300 0.48 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.49 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 5800 0.49 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.05 5.64 -23.7 3 2 1 40 199.277 0 ↓

    Analogs

    897251
    897251
    13449465
    13449465
    22058262
    22058262
    22058265
    22058265

    Draw Identity 99% 90% 80% 70%

    Popular Name: Donepezil hydrochloride Donepezil hydrochloride

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    And 56 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.30 Binding ≤ 10μM
    CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
    HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1995 0.29 Binding ≤ 10μM
    Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.31 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 43 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) 4.10 12.62 -42.79 1 4 1 40 380.508 6 ↓

    Analogs

    22058262
    22058262
    22058265
    22058265
    597013
    597013

    Draw Identity 99% 90% 80% 70%

    Popular Name: Donepezil hydrochloride Donepezil hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.30 Binding ≤ 10μM
    CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
    HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1995 0.29 Binding ≤ 10μM
    Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.31 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 43 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) 4.10 12.57 -50.55 1 4 1 40 380.508 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 122 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.26 10.77 -31.07 4 5 1 78 364.469 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 122 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.26 10.74 -31.28 4 5 1 78 364.469 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC004160 DNC004160

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      None

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 8 0.30 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.22 8.87 -25.4 2 9 0 125 526.582 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-N-(5-((1,2,3,4-tetrahydroacridin-9-yl)amino)pentyl)acrylamide (E)-3-(4-hydroxy-3-methoxyphenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.27 9.64 -42.73 4 6 1 85 460.598 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC009842 DNC009842

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
    BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7500 0.19 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
    Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 149 0.26 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRG3-1-E GABA Receptor Gamma-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
    GBRT-1-E GABA Receptor Theta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 8.47 17.21 -55.47 4 4 2 52 494.727 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4'-((2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile 4'-((2-Butyl-4-oxo-1,3-diazaspir…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 90 0.34 Binding ≤ 10μM
    AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.76 13.53 -14.72 0 4 0 56 385.511 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Propidium iodide Propidium iodide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 6289 0.23 Binding ≤ 10μM
    Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 6800 0.23 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -3.00 13.2 -76.08 4 4 2 56 414.597 7 ↓

    Analogs

    33823607
    33823607

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003702 DNC003702

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 69 0.63 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 45 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) 3.68 6.27 -24.93 3 2 1 40 233.722 0 ↓
    Hi High (pH 8-9.5) 3.68 5.93 -10.97 2 2 0 39 232.714 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Huperzine A Huperzine A

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 94 0.55 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.65 4.33 -56.88 4 3 1 61 243.33 0 ↓

    Analogs

    39916778
    39916778
    39916779
    39916779

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]coumarin 3-[4-(4-methoxyphenyl)piperazine…

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 7500 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.55 -0.06 -24.13 0 6 0 62 364.401 3 ↓

    Analogs

    5037495
    5037495

    Draw Identity 99% 90% 80% 70%

    Popular Name: Helicid Helicid

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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
    ACES-8-E Acetylcholinesterase (cluster #8 Of 12), Eukaryotic Eukaryotes 730 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) -0.54 -9.12 -10.43 4 7 0 116 284.264 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: allyl-[4-[5-[4-(allyl-dimethyl-ammonio)phenyl]-3-oxo-pentyl]phenyl]-dimethyl-ammonium allyl-[4-[5-[4-(allyl-dimethyl-a…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 57 0.34 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 50 0.34 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 79 0.33 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.33 19.04 -69.16 0 3 2 17 406.614 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: TASPINE TASPINE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 540 0.32 Binding ≤ 10μM
    Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 153 0.35 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4180 0.28 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.67 4.37 -47.92 1 7 1 83 370.381 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 9300 0.28 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.50 -0.04 -23.29 0 5 0 53 334.375 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Iso-ompa Iso-ompa

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-7-E Acetylcholinesterase (cluster #7 Of 12), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
    CHLE-7-E Butyrylcholinesterase (cluster #7 Of 7), Eukaryotic Eukaryotes 980 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) 0.73 3.32 -9.95 4 7 0 91 342.361 10 ↓

    Analogs

    644561
    644561

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC013820 DNC013820

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 6700 0.28 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.90 0.77 -21.2 0 5 0 53 348.402 2 ↓

    Analogs

    87000
    87000

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9-Amino-1,2,3,4-tetrahydroacridin-1-ol maleate 9-Amino-1,2,3,4-tetrahydroacridi…

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    And 17 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 53 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) 1.81 2.98 -24.1 4 3 1 60 215.276 0 ↓
    Hi High (pH 8-9.5) 1.81 2.61 -9.36 3 3 0 59 214.268 0 ↓

    Analogs

    3711
    3711

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9-Amino-1,2,3,4-tetrahydroacridin-1-ol maleate 9-Amino-1,2,3,4-tetrahydroacridi…

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    And 17 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 53 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) 1.81 2.46 -24.69 4 3 1 60 215.276 0 ↓
    Hi High (pH 8-9.5) 1.81 2.09 -9.87 3 3 0 59 214.268 0 ↓

    Analogs

    1997624
    1997624

    Draw Identity 99% 90% 80% 70%

    Popular Name: Neostigmine bromide Neostigmine bromide

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    And 52 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 40 0.65 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
    Z50501-3-O Gallus Gallus (cluster #3 Of 3), Other Other 28 0.66 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 28 0.66 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 900 0.53 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.34 7.92 -35.58 0 4 1 30 223.296 3 ↓

    Analogs

    21795696
    21795696
    21811576
    21811576
    21816261
    21816261
    36789920
    36789920
    37082915
    37082915

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,6R)-1-(4-chlorophenyl)sulfonyl-2,6-dimethyl-piperidine (2S,6R)-1-(4-chlorophenyl)sulfon…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 325 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) 3.50 6.3 -6.22 0 3 0 37 287.812 2 ↓

    Analogs

    36786248
    36786248
    36786249
    36786249
    36788197
    36788197
    36789583
    36789583
    36796787
    36796787

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,6S)-2,6-dimethyl-1-(3-nitrophenyl)sulfonyl-piperidine (2R,6S)-2,6-dimethyl-1-(3-nitrop…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 186 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.75 6.49 -10.39 0 6 0 83 298.364 3 ↓

    Analogs

    6593925
    6593925
    342212
    342212

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,6R)-2,6-dimethyl-1-(4-nitrophenyl)sulfonyl-piperidine (2S,6R)-2,6-dimethyl-1-(4-nitrop…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1200 0.41 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.78 6.5 -8.2 0 6 0 83 298.364 3 ↓

    Analogs

    36880854
    36880854
    3195871
    3195871

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC009929 DNC009929

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 362 0.53 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.82 5.78 -7.52 0 3 0 37 253.367 2 ↓

    Analogs

    37092752
    37092752
    39233541
    39233541
    39233542
    39233542
    183274
    183274

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,6R)-2,6-dimethyl-1-(p-tolylsulfonyl)piperidine (2S,6R)-2,6-dimethyl-1-(p-tolyls…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 362 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) 3.27 6.47 -7.39 0 3 0 37 267.394 2 ↓

    Analogs

    17023859
    17023859

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,6R)-1-(4-tert-butylphenyl)sulfonyl-2,6-dimethyl-piperidine (2S,6R)-1-(4-tert-butylphenyl)su…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 463 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.53 8.1 -6.83 0 3 0 37 309.475 3 ↓

    Analogs

    37093039
    37093039
    37115592
    37115592
    37115593
    37115593

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,6R)-2,6-dimethyl-1-(2-nitrophenyl)sulfonyl-piperidine (2S,6R)-2,6-dimethyl-1-(2-nitrop…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 195 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.73 7.79 -20.64 0 6 0 83 298.364 3 ↓

    Analogs

    34960222
    34960222
    36731651
    36731651
    36731657
    36731657
    36880855
    36880855
    36880890
    36880890

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC009928 DNC009928

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-3-E Acetylcholinesterase (cluster #3 Of 12), Eukaryotic Eukaryotes 85 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) 1.28 2.93 -7.67 0 3 0 37 191.296 1 ↓

    Analogs

    29614
    29614

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,6S)-1-(2,5-dichlorophenyl)sulfonyl-2,6-dimethyl-piperidine (2R,6S)-1-(2,5-dichlorophenyl)su…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 75 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.10 6.63 -6.74 0 3 0 37 322.257 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003724 DNC003724

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 743 0.54 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 1 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) 3.70 -1.78 -6.11 2 2 0 38 232.714 0 ↓

    Parameters Provided:

    annotation.name = ACES_ELEEL
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 'ACES\\_ELEEL' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

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

    Embed Link to Results

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