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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: Pyridostigmine bromide Pyridostigmine bromide

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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 50 0.79 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 900 0.65 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) -3.93 5.21 -32.63 0 4 1 33 181.215 2 ↓

    Analogs

    56651
    56651
    5140191
    5140191
    5140192
    5140192

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethopropazine hydrochloride Ethopropazine hydrochloride

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    And 6 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 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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    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 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

    Draw Identity 99% 90% 80% 70%

    Popular Name: PHENSERINE PHENSERINE

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    And 1 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 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: Cymserine Cymserine

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    Vendors

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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

    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

    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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    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 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: LADOSTIGIL TARTRATE LADOSTIGIL TARTRATE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1500 0.41 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2200 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.08 6.87 -12.86 1 4 0 42 272.348 5 ↓

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(5-cyano-1H-indol-3-yl)propanamide N-[6-[(6-chloro-1,2,3,4-tetrahyd…

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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 1 0.33 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.29 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) 6.94 14.25 -38.6 4 6 1 95 529.108 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-1H-indole-3-carboxamide N-[6-[(6-chloro-1,2,3,4-tetrahyd…

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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 33 0.31 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2 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) 6.60 12.3 -41.19 4 5 1 71 476.044 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-1,4-benzoquinone 2,5-bis[6-[ethyl-[(2-methoxyphen…

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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 5930 0.16 Binding ≤ 10μM
    BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 108 0.21 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1440 0.18 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.40 11.07 -40.78 2 8 1 89 633.898 22 ↓
    Mid Mid (pH 6-8) 6.86 14.06 -11.18 2 8 0 83 632.89 24 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2-Indanedione 1,2-Indanedione

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2630 0.71 Binding ≤ 10μM
    EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 5240 0.67 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) 0.62 4.57 -9.29 0 2 0 34 146.145 0 ↓

    Analogs

    5771648
    5771648
    5798013
    5798013
    5928535
    5928535
    5942593
    5942593
    5948476
    5948476

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007779 DNC007779

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 5800 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) 5.55 1.01 -11.4 0 2 0 22 303.386 1 ↓

    Analogs

    33594831
    33594831
    5942593
    5942593

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007795 DNC007795

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1900 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) 5.97 1.34 -10.97 0 2 0 22 317.413 1 ↓

    Analogs

    12021146
    12021146

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007794 DNC007794

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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
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 600 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) 6.34 0.26 -10.08 0 2 0 22 382.282 1 ↓

    Analogs

    12021146
    12021146

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007792 DNC007792

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1300 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) 6.36 0.25 -9 0 2 0 22 382.282 1 ↓

    Analogs

    5906956
    5906956
    5915708
    5915708

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-methoxyphenyl)-phenothiazin-10-yl-methanone (4-methoxyphenyl)-phenothiazin-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1500 0.34 Binding ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 330 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) 5.61 1.05 -10.98 0 3 0 31 333.412 2 ↓

    Analogs

    5771648
    5771648
    5925985
    5925985
    5948477
    5948477

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007791 DNC007791

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 820 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) 5.51 0.91 -10.16 0 5 0 67 348.383 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007788 DNC007788

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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
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6200 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) 6.28 1.35 -10.17 0 2 0 22 331.44 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 10-(1-naphthylacetyl)-10H-phenothiazine 10-(1-naphthylacetyl)-10H-phenot…

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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
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 90 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) 6.92 1.37 -13.17 0 2 0 22 367.473 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Galangin Galangin

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    And 26 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 863 0.42 Binding ≤ 10μM
    AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
    AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
    AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 3150 0.39 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
    XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
    CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 77 0.50 ADME/T ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.52 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) 2.65 2.03 -10.35 3 5 0 91 270.24 1 ↓
    Hi High (pH 8-9.5) 2.65 2.85 -56.02 2 5 -1 94 269.232 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: pezil pezil

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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 0 0.00 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 7200 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) 3.93 0.36 -51.59 2 5 1 59 376.48 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Axillaridine A Axillaridine A

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    Vendors

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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 5200 0.22 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2490 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) 5.71 13.73 -50.79 2 4 1 51 463.686 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PHYSOSTIGMINE SALICYLATE PHYSOSTIGMINE SALICYLATE

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    And 13 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 280 0.46 Binding ≤ 10μM
    Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
    ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 128 0.48 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.36 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) 1.90 -0.07 -7.08 1 5 0 48 275.352 2 ↓
    Mid Mid (pH 6-8) 1.90 2.61 -39.01 2 5 1 50 276.36 2 ↓
    Lo Low (pH 4.5-6) 1.90 4.54 -76.78 3 5 2 51 277.368 2 ↓

    Analogs

    31847893
    31847893
    42076845
    42076845
    42077013
    42077013
    42077273
    42077273
    42077479
    42077479

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(2,3-diketoindolin-1-yl)ethyl]isatin 1-[2-(2,3-diketoindolin-1-yl)eth…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6710 0.30 Binding ≤ 10μM
    EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1560 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) 1.48 1.04 -25.16 0 6 0 78 320.304 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptanamide N-[2-(5-methoxy-1H-indol-3-yl)et…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 3 0.32 Binding ≤ 10μM
    Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 3 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) 6.57 12.66 -37.04 4 6 1 80 499.679 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methyl-amino]propyl]-3-(1H-indol-3-yl N-[3-[3-[(6-chloro-1,2,3,4-tetra…

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    Vendors

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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 3 0.31 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 21 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) 6.23 14.3 -95.1 5 6 2 75 534.148 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-1H-indazole-3-carboxamide N-[7-[(6-chloro-1,2,3,4-tetrahyd…

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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 95 0.28 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 79 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) 6.88 11.76 -34.77 4 6 1 84 491.059 10 ↓

    Analogs

    12030028
    12030028

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007790 DNC007790

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 610 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) 5.76 1.27 -11.07 0 2 0 22 317.413 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007796 DNC007796

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 3100 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) 5.95 1.32 -11.12 0 2 0 22 317.413 1 ↓

    Analogs

    5942593
    5942593
    5948476
    5948476
    33594831
    33594831
    5771648
    5771648
    5798013
    5798013

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007793 DNC007793

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2500 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) 6.00 1.34 -11.06 0 2 0 22 317.413 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007851 DNC007851

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    And 7 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 850 0.45 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1670 0.43 Binding ≤ 10μM
    EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 16 0.57 Binding ≤ 10μM
    PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 2400 0.41 Binding ≤ 10μM
    Z81338-1-O T-cells (cluster #1 Of 3), Other Other 1600 0.43 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.71 2.12 -15.09 0 5 0 79 253.213 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC009214 DNC009214

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 36 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
    Ref Reference (pH 7) 6.78 13.85 -13.95 0 3 0 31 369.445 2 ↓

    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
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2260 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) 5.68 10.94 -11.38 0 4 0 40 349.411 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]indan-1-one (2S)-5,6-dimethoxy-2-[[7-(1,2,3,…

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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 25 0.28 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1 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) 6.05 14.54 -81.5 4 6 2 78 517.714 13 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]indan-1-one (2R)-5,6-dimethoxy-2-[[7-(1,2,3,…

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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 25 0.28 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1 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) 6.05 14.64 -81.57 4 6 2 78 517.714 13 ↓

    Analogs

    38247559
    38247559

    Draw Identity 99% 90% 80% 70%

    Popular Name: DeoxyDonepezilHydrochloride DeoxyDonepezilHydrochloride

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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 1451 0.30 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6401 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) 4.76 13.49 -43.9 1 3 1 23 366.525 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9,10-Phenanthrenequinone 9,10-Phenanthrenequinone

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    And 40 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 190 0.59 Binding ≤ 10μM
    EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
    PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
    Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 1400 0.51 Binding ≤ 10μM
    Z81338-1-O T-cells (cluster #1 Of 3), Other Other 300 0.57 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) 2.78 7.58 -11.46 0 2 0 34 208.216 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2-NAPHTHOQUINONE 1,2-NAPHTHOQUINONE

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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 320 0.76 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2290 0.66 Binding ≤ 10μM
    EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 930 0.70 Binding ≤ 10μM
    I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 7100 0.60 Binding ≤ 10μM
    PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 1640 0.67 Binding ≤ 10μM
    PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.64 Binding ≤ 10μM
    Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 8200 0.59 Binding ≤ 10μM
    Z81338-1-O T-cells (cluster #1 Of 3), Other Other 7000 0.60 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) 1.67 6.09 -12.34 0 2 0 34 158.156 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1050 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) 4.72 9.99 -13.17 0 3 0 25 298.411 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 430 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
    Ref Reference (pH 7) 5.73 0.88 -10.56 0 3 0 25 326.465 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010563 DNC010563

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 4450 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) 5.13 -0.21 -10.96 1 3 0 34 332.428 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010568 DNC010568

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1560 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) 4.88 0.33 -11.35 0 3 0 25 310.422 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(1-piperidyl)ethyl]phenothiazine-10-carboxamide N-[2-(1-piperidyl)ethyl]phenothi…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 620 0.35 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 20 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) 4.67 11.75 -45.82 2 4 1 38 354.499 3 ↓

    Analogs

    4306563
    4306563

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6910 0.29 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) 3.60 6.92 -12.11 1 5 0 47 355.463 3 ↓
    Hi High (pH 8-9.5) 3.23 5 -9.03 1 5 0 50 355.463 4 ↓
    Lo Low (pH 4.5-6) 3.23 7.87 -112.52 3 5 2 53 357.479 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-morpholinopropyl)phenothiazine-10-carboxamide N-(3-morpholinopropyl)phenothiaz…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 7860 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) 3.88 7.69 -13.22 1 5 0 47 369.49 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 11 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), 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) 3.82 8.47 -10.88 0 4 0 34 312.394 0 ↓

    Parameters Provided:

    target.name = CHLE-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CHLE-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=CHLE-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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