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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Diisopropyl Fluorophosphate Diisopropyl Fluorophosphate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-4-E Acetylcholinesterase (cluster #4 Of 12), Eukaryotic Eukaryotes 6000 0.66 Binding ≤ 10μM
    EST1-7-E Carboxylesterase (cluster #7 Of 7), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
    PPGB-1-E Lysosomal Protective Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 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) 1.15 2.65 -7.48 0 3 0 35 184.147 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl dimethylcarbamate 3-(1-methylimidazo[1,2-a]pyridin…

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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 7100 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) -0.85 10.81 -32.73 0 5 1 38 296.35 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014364 DNC014364

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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 9800 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.16 10.35 -7.87 1 4 0 41 268.364 5 ↓
    Mid Mid (pH 6-8) 3.16 10.76 -28.23 2 4 1 42 269.372 5 ↓

    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: 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: N4-[2-chloro-5-(1-hydroxyiminoethyl)phenyl]-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide N4-[2-chloro-5-(1-hydroxyiminoet…

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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 0.27 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 6700 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) 4.34 7.32 -14.4 2 6 0 88 404.253 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

    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 3390 0.35 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1120 0.38 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 3 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) 5.05 2.82 -14.8 0 3 0 39 314.768 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Edrophonium chloride Edrophonium chloride

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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 5360 0.61 Binding ≤ 10μM
    Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 2770 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) -2.06 4.96 -29.63 1 2 1 20 166.244 2 ↓
    Hi High (pH 8-9.5) -2.06 5.72 -41.43 0 2 0 23 165.236 2 ↓

    Analogs

    5785276
    5785276

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Nitrotoluene 3-Nitrotoluene

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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 4900 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) 2.32 5.88 -6.76 0 3 0 46 137.138 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011053 DNC011053

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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 2500 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) 3.09 6.66 -9.23 1 4 0 42 256.305 4 ↓

    Analogs

    4314383
    4314383
    33823608
    33823608

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-Dihydro-1H-cyclopenta[b]quinolin-9-ylamine 2,3-Dihydro-1H-cyclopenta[b]quin…

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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 56 0.73 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 52 0.73 Binding ≤ 10μM
    Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.62 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.53 5.11 -23.33 3 2 1 40 185.25 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-57718 LS-57718

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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 9100 0.42 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
    Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 800 0.50 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 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) 4.06 -1.32 -23.77 3 2 1 40 227.331 0 ↓

    Analogs

    1673414
    1673414
    1730254
    1730254
    1730255
    1730255
    1730256
    1730256
    6846023
    6846023

    Draw Identity 99% 90% 80% 70%

    Popular Name: Decamethonium bromide Decamethonium bromide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 5900 0.41 Binding ≤ 10μM
    HRH3-3-E Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 820 0.47 Binding ≤ 10μM
    Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 5730 0.41 Binding ≤ 10μM
    Z104288-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other Other 1700 0.45 Binding ≤ 10μM
    Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 911 0.47 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) -4.01 14.78 -66.86 0 2 2 0 258.494 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ambenonium Ambenonium

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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 0 0.00 Binding ≤ 10μM
    CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7000 0.20 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -3.42 12.95 -78.82 2 6 2 58 537.576 15 ↓
    Hi High (pH 8-9.5) -3.23 11.67 -65.3 1 6 1 65 536.568 15 ↓

    Analogs

    56651
    56651
    5140191
    5140191
    5140192
    5140192

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethopropazine hydrochloride Ethopropazine hydrochloride

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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 300 0.42 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 720 0.39 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.19 12.18 -29.01 1 2 1 9 313.49 5 ↓
    Hi High (pH 8-9.5) 5.19 10.45 -5.1 0 2 0 8 312.482 5 ↓

    Analogs

    4227
    4227

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethopropazine hydrochloride Ethopropazine hydrochloride

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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 300 0.42 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 720 0.39 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.19 11.63 -29.15 1 2 1 9 313.49 5 ↓
    Hi High (pH 8-9.5) 5.19 9.9 -5.37 0 2 0 8 312.482 5 ↓

    Analogs

    1746650
    1746650

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(azepan-1-yl)-4-keto-butyl]isoindoline-1,3-quinone 2-[4-(azepan-1-yl)-4-keto-butyl]…

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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 500 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.83 0.66 -15.7 0 5 0 59 314.385 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PHENSERINE PHENSERINE

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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 0.47 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 12 0.44 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1560 0.33 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2500 0.31 Binding ≤ 10μM
    Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 104 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: AC42 AC42

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 280 0.42 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AA1R-3-E Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 980 0.38 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 2800 0.35 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 4500 0.34 Binding ≤ 10μM
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 65 0.46 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 530 0.40 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 840 0.39 Binding ≤ 10μM
    ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.40 Binding ≤ 10μM
    HRH2-3-E Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    HRH3-3-E Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MT3-1-E Metallothionein-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NTR1-1-E Neurotensin Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC5A7-2-E High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.43 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 77 0.45 Binding ≤ 10μM
    Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 1000 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.33 2.67 -39.39 1 2 1 21 302.482 8 ↓

    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 9887 0.35 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 9890 0.35 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2490 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011230 DNC011230

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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 9200 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) 4.34 7.73 -25.39 2 3 1 35 271.384 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3E)-1-benzyl-3-(1H-indol-3-ylmethylene)piperidin-4-one (3E)-1-benzyl-3-(1H-indol-3-ylme…

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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 8000 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) 3.30 9.01 -11.72 1 3 0 36 316.404 3 ↓

    Analogs

    37049786
    37049786
    37049787
    37049787
    37049945
    37049945
    37050365
    37050365

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-(3-piperidinopropoxy)benzyl]piperidine 1-[4-(3-piperidinopropoxy)benzyl…

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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 3200 0.33 Binding ≤ 10μM
    HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    HRH3-1-E Histamine H3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.55 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.91 12.46 -79.06 2 3 2 18 318.505 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cymserine Cymserine

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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 760 0.31 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 760 0.31 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 51 0.36 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 240 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) 5.15 9.65 -8.23 1 5 0 45 379.504 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-ylamine 2,3,5,6,7,8-Hexahydro-1H-cyclope…

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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 658 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) 2.40 -1.97 -22.97 3 2 1 40 189.282 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6,7,8,9-tetrahydropyrido[2,3-b]quinolin-5-amine 6,7,8,9-tetrahydropyrido[2,3-b]q…

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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 429 0.59 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) 2.15 4.4 -15.45 2 3 0 52 199.257 0 ↓
    Mid Mid (pH 6-8) 2.15 4.79 -26.55 3 3 1 53 200.265 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5-amine 6-fluoro-3,4-dihydro-2H-pyrano[2…

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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 335 0.57 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) 2.66 -2.69 -9.02 2 3 0 48 218.231 0 ↓

    Analogs

    22060223
    22060223
    22060226
    22060226
    1532729
    1532729

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lipoic acid Lipoic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-6-E Acetylcholinesterase (cluster #6 Of 12), Eukaryotic Eukaryotes 1 1.05 Binding ≤ 10μM
    PGH2-6-E Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic Eukaryotes 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) 2.25 8.4 -47.34 0 2 -1 40 205.324 5 ↓
    Lo Low (pH 4.5-6) 2.25 6.42 -9.4 1 2 0 37 206.332 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-[2-(1-benzyl-4-piperidyl)ethyl]-1,3-dioxo-isoindolin-5-yl]benzamide N-[2-[2-(1-benzyl-4-piperidyl)et…

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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 1 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) 5.05 0.8 -44.9 2 6 1 72 468.577 7 ↓

    Analogs

    33994921
    33994921
    34033245
    34033245
    34033246
    34033246
    39293901
    39293901
    39293903
    39293903

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-desmethyl galanthamine N-desmethyl galanthamine

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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 1070 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) 1.30 -3.87 -56.48 3 4 1 55 274.34 1 ↓

    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

    367100
    367100

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.0~2,11~.0~4,9~]heptadeca-2(11),3,5,7,9,14-hexaen-3-ylamine 6-chloro-15-ethyl-10-azatetracyc…

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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 257 0.44 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 762 0.41 Binding ≤ 10μM
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 2150 0.38 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.77 9.05 -26.42 3 2 1 40 299.825 1 ↓
    Hi High (pH 8-9.5) 5.77 8.68 -6.24 2 2 0 39 298.817 1 ↓

    Analogs

    367097
    367097

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.0~2,11~.0~4,9~]heptadeca-2(11),3,5,7,9,14-hexaen-3-ylamine 6-chloro-15-ethyl-10-azatetracyc…

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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 257 0.44 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 762 0.41 Binding ≤ 10μM
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 2150 0.38 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.77 9.06 -26.56 3 2 1 40 299.825 1 ↓
    Hi High (pH 8-9.5) 5.77 8.69 -6.12 2 2 0 39 298.817 1 ↓

    Analogs

    1701193
    1701193

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(1-(Dimethylamino)ethyl)phenyl dimethylcarbamate 3-(1-(Dimethylamino)ethyl)phenyl…

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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 30 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) 1.90 7.48 -38.67 1 4 1 34 237.323 4 ↓

    Analogs

    1701193
    1701193

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(1-(Dimethylamino)ethyl)phenyl dimethylcarbamate 3-(1-(Dimethylamino)ethyl)phenyl…

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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 30 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) 1.90 7.48 -40.03 1 4 1 34 237.323 4 ↓

    Analogs

    4102384
    4102384
    15250909
    15250909
    15250916
    15250916
    33994921
    33994921
    39293901
    39293901

    Draw Identity 99% 90% 80% 70%

    Popular Name: C12253; Norsanguinine C12253; Norsanguinine

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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 1430 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) 0.99 -5.87 -55.72 4 4 1 66 260.313 0 ↓

    Analogs

    39293152
    39293152
    39293154
    39293154
    39293156
    39293156
    39293158
    39293158
    39293825
    39293825

    Draw Identity 99% 90% 80% 70%

    Popular Name: C12232; Sanguinine C12232; Sanguinine

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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 100 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) 1.23 -3.48 -49.88 3 4 1 54 274.34 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one 5,7-Dimethoxy-2-methyl-2,3-dihyd…

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    And 8 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 380 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.22 4.81 -10.97 0 3 0 36 206.241 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one 5,7-Dimethoxy-2-methyl-2,3-dihyd…

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    And 8 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 380 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.22 4.8 -10.97 0 3 0 36 206.241 2 ↓

    Analogs

    6484410
    6484410
    39384786
    39384786

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Methylanisole 4-Methylanisole

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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 4900 0.83 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) 2.44 1.54 -3.47 0 1 0 9 122.167 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1-(2-(((5-(piperidinomethyl)-2-furanyl)methyl)amino)ethyl)-2-imidazolidinylidene)propanedinitrile fumarate; C19H26N6O.C4H4O4; KW 5092; KW-5092; LS-120041; Propanedinitrile, (1-(2-(((5-(1-piperidinylmethyl)-2-furanyl)methyl)amino)ethyl)-2-imidazolidinylid (1-(2-(((5-(piperidinomethyl)-2-…

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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 30 0.41 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.13 0.22 -101.29 4 7 2 97 356.474 7 ↓

    Analogs

    39293038
    39293038
    39293040
    39293040
    39293041
    39293041
    39293043
    39293043
    636226
    636226

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,6-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one 5,6-Dimethoxy-2-methyl-2,3-dihyd…

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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
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5 0.77 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) 1.82 5.34 -10.15 0 3 0 36 206.241 2 ↓

    Analogs

    39293038
    39293038
    39293040
    39293040
    39293041
    39293041
    39293043
    39293043
    636226
    636226

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,6-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one 5,6-Dimethoxy-2-methyl-2,3-dihyd…

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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
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5 0.77 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) 1.82 5.34 -10.15 0 3 0 36 206.241 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-1-(1-naphthylmethyl)piperidine 4-methyl-1-(1-naphthylmethyl)pip…

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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 220 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) 4.05 2.06 -35.37 1 1 1 4 240.37 2 ↓

    Analogs

    1725022
    1725022
    3201473
    3201473
    3201475
    3201475
    5761225
    5761225
    5761450
    5761450

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-2,3-dihydro-1H-inden-1-one 2-methyl-2,3-dihydro-1H-inden-1-one

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 29 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 380 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) 2.20 1.36 -7.02 0 1 0 17 146.189 0 ↓

    Analogs

    3201473
    3201473
    3201475
    3201475
    5761225
    5761225
    5761450
    5761450
    1725022
    1725022

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-2,3-dihydro-1H-inden-1-one 2-methyl-2,3-dihydro-1H-inden-1-one

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 28 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 380 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) 2.20 1.36 -7.01 0 1 0 17 146.189 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Nitrotoluene 4-Nitrotoluene

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 35 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 4900 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) 2.35 5.88 -6.53 0 3 0 46 137.138 1 ↓
    Hi High (pH 8-9.5) 2.23 6.53 -100.42 7 9 2 135 485.539 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,5-DIMETHOXY-2-METHYL-INDAN-1-ONE 4,5-DIMETHOXY-2-METHYL-INDAN-1-ONE

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 380 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.02 5.43 -7.92 0 3 0 36 206.241 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,5-DIMETHOXY-2-METHYL-INDAN-1-ONE 4,5-DIMETHOXY-2-METHYL-INDAN-1-ONE

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 380 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.02 5.43 -7.94 0 3 0 36 206.241 2 ↓

    Analogs

    9915852
    9915852

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-Fluoro-2-methyl-2,3-dihydro-1H-inden-1-one 6-Fluoro-2-methyl-2,3-dihydro-1H…

    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
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 380 0.75 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) 2.34 6.15 -8.08 0 1 0 17 164.179 0 ↓

    Parameters Provided:

    annotation.name = ACES_HUMAN
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\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

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

    Embed Link to Results

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