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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: Phenelzine sulfate Phenelzine sulfate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 20 1.08 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 30 1.05 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 76 1.00 Binding ≤ 10μM
    CP2C8-2-E Cytochrome P450 2C8 (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.83 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.45 2.59 -41.74 4 2 1 40 137.206 3 ↓
    Hi High (pH 8-9.5) 0.45 2.79 -3.22 3 2 0 38 136.198 3 ↓
    Mid Mid (pH 6-8) 0.45 3.3 -39.84 4 2 1 43 137.206 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011364 DNC011364

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 3220 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) 3.74 7.66 -10.17 0 4 0 52 288.306 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,4-difluorophenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(3,4-difluorophenyl)-5H-indeno…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 920 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.94 2.68 -9.06 0 3 0 42 294.26 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-hydroxyphenyl)indeno[1,2-c]pyridazin-5-one 3-(3-hydroxyphenyl)indeno[1,2-c]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 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) 3.18 -0.76 -11.72 1 4 0 63 274.279 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-pyridyl)indeno[1,2-c]pyridazin-5-one 3-(2-pyridyl)indeno[1,2-c]pyrida…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.54 0.39 -10.7 0 4 0 55 259.268 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,4-dimethoxyphenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(3,4-dimethoxyphenyl)-5H-inden…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 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) 3.33 1.56 -12.61 0 5 0 61 318.332 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-bromophenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(3-bromophenyl)-5H-indeno[1,2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 660 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) 4.47 0.45 -10.24 0 3 0 42 337.176 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4,5-Dihydroimidazol-2-yl)quinoline hydrochloride 2-(4,5-Dihydroimidazol-2-yl)quin…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 4860 0.50 Binding ≤ 10μM
    AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 5320 0.49 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 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) 0.88 4.19 -29.01 2 3 1 39 198.249 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Furan-2-yl-4,5-dihydro-1H-imidazole 2-Furan-2-yl-4,5-dihydro-1H-imid…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 2340 0.79 Binding ≤ 10μM
    AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 2340 0.79 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 2340 0.79 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.06 1.73 -27.5 2 3 1 39 137.162 1 ↓

    Analogs

    36979365
    36979365
    36979369
    36979369
    36991739
    36991739
    36991740
    36991740
    36991741
    36991741

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S)-1-(prop-2-ynylamino)indan-4-ol (1S)-1-(prop-2-ynylamino)indan-4-ol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 900 0.60 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 900 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) 2.04 2.51 -8.38 2 2 0 32 187.242 2 ↓

    Analogs

    36979365
    36979365
    36979369
    36979369
    36991739
    36991739
    36991740
    36991740
    36991741
    36991741

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-1-(prop-2-ynylamino)indan-4-ol (1R)-1-(prop-2-ynylamino)indan-4-ol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 900 0.60 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 900 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) 2.04 2.46 -7.25 2 2 0 32 187.242 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-Benzofuranyl)-1h-imidazole hcl 2-(2-Benzofuranyl)-1h-imidazole hcl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 880 0.61 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 880 0.61 Binding ≤ 10μM
    NISCH-3-E Nischarin (cluster #3 Of 4), Eukaryotic Eukaryotes 880 0.61 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) 2.49 0.02 -9.01 1 3 0 41 184.198 1 ↓

    Analogs

    32119551
    32119551
    32119552
    32119552
    36778926
    36778926
    36778928
    36778928
    43458511
    43458511

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-Ethoxy-phenyl)-1-methyl-ethylaminehydrochloride 2-(4-Ethoxy-phenyl)-1-methyl-eth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.76 4.22 -41.51 3 2 1 37 180.271 4 ↓

    Analogs

    32110337
    32110337
    32119551
    32119551
    32119552
    32119552
    36778926
    36778926
    36778928
    36778928

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-Ethoxy-phenyl)-1-methyl-ethylaminehydrochloride 2-(4-Ethoxy-phenyl)-1-methyl-eth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 220 0.72 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.76 4.24 -42.29 3 2 1 37 180.271 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-2-hydrazino-1-phenyl-ethanol (1R)-2-hydrazino-1-phenyl-ethanol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.94 Binding ≤ 10μM
    AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.91 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 9900 0.64 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 9900 0.64 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.54 0.31 -45.3 5 3 1 63 153.205 3 ↓
    Mid Mid (pH 6-8) -0.54 -0.62 -47.26 5 3 1 60 153.205 3 ↓
    Mid Mid (pH 6-8) -0.54 -0.25 -6.33 4 3 0 58 152.197 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S)-2-hydrazino-1-phenyl-ethanol (1S)-2-hydrazino-1-phenyl-ethanol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.91 Binding ≤ 10μM
    AOC3-1-E Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.87 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 9800 0.64 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 9800 0.64 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.54 0.23 -45.42 5 3 1 63 153.205 3 ↓
    Mid Mid (pH 6-8) -0.54 -0.53 -47.55 5 3 1 60 153.205 3 ↓
    Mid Mid (pH 6-8) -0.54 -0.49 -6.18 4 3 0 58 152.197 3 ↓

    Analogs

    5782275
    5782275

    Draw Identity 99% 90% 80% 70%

    Popular Name: Toloxatone Toloxatone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-8-E Monoamine Oxidase A (cluster #8 Of 8), 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) 1.53 -1.59 -14.99 1 4 0 49 207.229 2 ↓

    Analogs

    2011566
    2011566

    Draw Identity 99% 90% 80% 70%

    Popular Name: Toloxatone Toloxatone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-8-E Monoamine Oxidase A (cluster #8 Of 8), 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) 1.53 -1.59 -15.12 1 4 0 49 207.229 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
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 110 0.54 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.17 4.84 -16.24 0 5 0 74 268.29 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
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 560 0.40 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 1 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) 4.84 3.29 -14.11 0 3 0 39 294.35 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-(4-isobutylsulfanylphenyl)propan-2-amine (2R)-1-(4-isobutylsulfanylphenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 400 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) 2.88 7.27 -42.33 3 1 1 28 224.393 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-isobutylsulfanylphenyl)propan-2-amine (2S)-1-(4-isobutylsulfanylphenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 400 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) 2.88 7.27 -41.45 3 1 1 28 224.393 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Hydroxy-3,4-dimethyl-2H-chromen-2-one 7-Hydroxy-3,4-dimethyl-2H-chrome…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 10000 0.50 Binding ≤ 10μM
    DHB3-2-E Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 210 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) 2.26 0.82 -12.72 1 3 0 50 190.198 0 ↓

    Analogs

    26515713
    26515713

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014252 DNC014252

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.75 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1403 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.13 5.89 -42.1 3 1 1 28 196.339 4 ↓

    Analogs

    26515713
    26515713

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007443 DNC007443

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 75 0.77 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.75 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1403 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.13 5.89 -42.75 3 1 1 28 196.339 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007442 DNC007442

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 30 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) 2.64 6.63 -44.2 3 1 1 28 210.366 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline 6-Methoxy-2,3,4,9-tetrahydro-1H-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4780 0.50 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2190 0.53 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7830 0.48 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7830 0.48 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7830 0.48 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1640 0.54 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1640 0.54 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 1640 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) 1.96 2.54 -7.62 2 3 0 37 202.257 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,9-dihydro-3h-pyrido[3,4-b]indole 4,9-dihydro-3h-pyrido[3,4-b]indole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2560 0.60 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.64 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 700 0.66 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 700 0.66 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 700 0.66 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.88 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 -2.75 -6.08 1 2 0 28 170.215 0 ↓

    Analogs

    32009926
    32009926
    34602288
    34602288
    34985412
    34985412

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3,4,5-Tetrahydro-1H-pyrido[4,3-b]indole 2,3,4,5-Tetrahydro-1H-pyrido[4,3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.67 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.67 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.67 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 5 0.89 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 5 0.89 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.89 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) 1.93 3.2 -4.94 2 2 0 28 172.231 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 2,3,4,9-tetrahydro-1H-pyrido[3,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.58 Binding ≤ 10μM
    5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.59 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 710 0.66 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 710 0.66 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 710 0.66 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.93 3.26 -5.76 2 2 0 28 172.231 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011684 DNC011684

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3240 0.51 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1350 0.55 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5020 0.49 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5020 0.49 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5020 0.49 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 160 0.63 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 160 0.63 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 160 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.21 -2.72 -6.66 1 3 0 37 200.241 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Harmine Harmine

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    And 39 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7790 0.45 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9340 0.44 Binding ≤ 10μM
    5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1480 0.51 Binding ≤ 10μM
    5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.46 Binding ≤ 10μM
    ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2540 0.49 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1130 0.52 Binding ≤ 10μM
    ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 810 0.53 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
    AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 49 0.64 Binding ≤ 10μM
    DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.62 Binding ≤ 10μM
    DYRK2-1-E Dual-specificity Tyrosine-phosphorylation Regulated Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.53 Binding ≤ 10μM
    DYRK3-1-E Dual-specificity Tyrosine-phosphorylation Regulated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
    KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 Binding ≤ 10μM
    NISCH-3-E Nischarin (cluster #3 Of 4), Eukaryotic Eukaryotes 49 0.64 Binding ≤ 10μM
    PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.47 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3260 0.48 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 50 0.64 Functional ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 520 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) 2.63 5.25 -32.65 2 3 1 39 213.26 1 ↓
    Hi High (pH 8-9.5) 2.63 4.83 -7.3 1 3 0 38 212.252 1 ↓

    Analogs

    34584900
    34584900

    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
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 71 0.67 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 1 0.84 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) 2.80 2.86 -13.02 0 3 0 39 204.225 1 ↓

    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
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 1 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) 5.07 2.82 -14.72 0 3 0 39 314.768 3 ↓

    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
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 13 0.50 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 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) 4.56 3.71 -15.44 0 3 0 39 298.313 3 ↓

    Analogs

    16916798
    16916798
    32108831
    32108831
    32108832
    32108832
    32108833
    32108833
    32108834
    32108834

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Methoxyphenyl)propan-2-amine 1-(4-Methoxyphenyl)propan-2-amine

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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
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 300 0.76 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 173 0.79 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.38 3.31 -41.6 3 2 1 37 166.244 3 ↓

    Analogs

    16916798
    16916798
    32108831
    32108831
    32108832
    32108832
    32108833
    32108833
    32108834
    32108834

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Methoxyphenyl)propan-2-amine 1-(4-Methoxyphenyl)propan-2-amine

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    And 21 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 300 0.76 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 173 0.79 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.38 3.31 -42.35 3 2 1 37 166.244 3 ↓

    Analogs

    32008653
    32008653
    32008655
    32008655
    36778774
    36778774
    36778954
    36778954
    36778955
    36778955

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,4-dimethoxyphenyl)propan-2-amine 1-(2,4-dimethoxyphenyl)propan-2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4475 0.53 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 600 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) 1.36 2.64 -42.06 3 3 1 46 196.27 4 ↓

    Analogs

    32008653
    32008653
    32008655
    32008655
    36778774
    36778774
    36778954
    36778954
    36778955
    36778955

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,4-dimethoxyphenyl)propan-2-amine 1-(2,4-dimethoxyphenyl)propan-2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4475 0.53 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 600 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) 1.36 3.06 -36.1 3 3 1 46 196.27 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2,3-dimethyl-1H-indol-5-yl)acetamide N-(2,3-dimethyl-1H-indol-5-yl)ac…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.56 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.95 4.58 -13.12 2 3 0 45 202.257 1 ↓

    Analogs

    29212975
    29212975

    Draw Identity 99% 90% 80% 70%

    Popular Name: AMIFLAMINE AMIFLAMINE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 650 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) 1.80 -0.94 -39.65 3 2 1 30 193.314 3 ↓

    Analogs

    915
    915

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011518 DNC011518

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 800 0.61 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 100 0.70 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 650 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) 1.80 4.89 -40.89 3 2 1 31 193.314 3 ↓

    Analogs

    4713053
    4713053

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(9,10-dioxo-2-anthryl)acetamide N-(9,10-dioxo-2-anthryl)acetamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 160 0.48 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 3500 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) 2.86 6.24 -15.88 1 4 0 63 265.268 1 ↓

    Analogs

    36778915
    36778915
    36778916
    36778916
    3679838
    3679838
    3679839
    3679839

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-bromo-4,5-dimethoxy-phenyl)propan-2-amine 1-(2-bromo-4,5-dimethoxy-phenyl)…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-6-E Monoamine Oxidase A (cluster #6 Of 8), Eukaryotic Eukaryotes 9300 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.71 -1.59 -45.52 3 3 1 46 275.166 4 ↓

    Analogs

    36778915
    36778915
    36778916
    36778916
    3679838
    3679838
    3679839
    3679839

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-bromo-4,5-dimethoxy-phenyl)propan-2-amine 1-(2-bromo-4,5-dimethoxy-phenyl)…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-6-E Monoamine Oxidase A (cluster #6 Of 8), Eukaryotic Eukaryotes 9300 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.71 -1.58 -45 3 3 1 46 275.166 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-bromophenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(4-bromophenyl)-5H-indeno[1,2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1330 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) 4.49 0.45 -8.78 0 3 0 42 337.176 1 ↓

    Analogs

    196662
    196662

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-methylphenyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(2-methylphenyl)-5H-indeno[1,2…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.08 9.03 -9.22 0 3 0 43 272.307 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-thienyl)-5H-indeno[1,2-c]pyridazin-5-one 3-(2-thienyl)-5H-indeno[1,2-c]py…

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    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.44 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.44 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.46 0.36 -9.34 0 3 0 42 264.309 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: HARMALINE HARMALINE

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    Vendors

    And 27 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 12 0.69 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.68 3.61 -6.89 1 3 0 37 214.268 1 ↓
    Lo Low (pH 4.5-6) 2.51 4.94 -100.78 3 3 2 40 216.284 1 ↓

    Analogs

    32008653
    32008653
    32008655
    32008655
    36778774
    36778774
    36778954
    36778954
    36778955
    36778955

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,4,6-Trimethoxyphenyl)propan-2-amine hydrochloride 1-(2,4,6-Trimethoxyphenyl)propan…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 400 0.56 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) 1.35 -0.72 -36.39 3 4 1 55 226.296 5 ↓

    Parameters Provided:

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

    Structural Results Found: (before additional filtering)

    SQL Query Was

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

    Permalink

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

    Embed Link to Results

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