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

    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: 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: 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

    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

    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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    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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    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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    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[5-(4-chlorophenyl)tetrazol-2-yl]propanenitrile 3-[5-(4-chlorophenyl)tetrazol-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 6500 0.45 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 3600 0.48 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) 1.57 5.82 -9.7 0 5 0 67 233.662 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(1-methylpyrrol-2-yl)-2-(1-piperidyl)ethanone 1-(1-methylpyrrol-2-yl)-2-(1-pip…

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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 7 0.76 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.62 7.88 -34.33 1 3 1 26 207.297 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzyl-3-hydrazinoquinoxaline 2-benzyl-3-hydrazinoquinoxaline

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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 9 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.30 -4.95 -9.78 3 4 0 63 250.305 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-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 40 0.58 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) 2.42 0.15 -19.36 1 3 0 46 237.258 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 7-Bromo-2,3,4,9-tetrahydro-1H-py…

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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 240 0.66 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1290 0.59 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1290 0.59 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 1290 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.71 3.73 -5.25 2 2 0 28 251.127 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1-methylindol-2-yl)methyl]prop-2-yn-1-amine N-[(1-methylindol-2-yl)methyl]pr…

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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 240 0.62 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 3830 0.51 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) 2.19 5.87 -6.42 1 2 0 17 198.269 3 ↓

    Analogs

    37991795
    37991795
    37991796
    37991796
    37991962
    37991962

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014212 DNC014212

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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 84 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.40 1.19 -10.62 1 5 0 54 304.177 4 ↓
    Mid Mid (pH 6-8) 1.40 3.54 -50.76 2 5 1 56 305.185 4 ↓

    Analogs

    37991959
    37991959

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014210 DNC014210

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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 180 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.79 0.72 -8.95 1 5 0 54 269.732 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014211 DNC014211

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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 430 0.50 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.56 -1.01 -15.74 2 6 0 74 251.286 4 ↓
    Mid Mid (pH 6-8) -0.56 1.33 -54.74 3 6 1 76 252.294 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014216 DNC014216

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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 100 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.67 1.97 -8.91 1 5 0 54 318.204 5 ↓
    Mid Mid (pH 6-8) 1.67 4.25 -48.12 2 5 1 56 319.212 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014208 DNC014208

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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 750 0.48 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) 0.38 0.81 -10.08 1 5 0 54 269.732 4 ↓
    Mid Mid (pH 6-8) 0.38 3.09 -45.93 2 5 1 56 270.74 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014214 DNC014214

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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 7500 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) 0.65 1.59 -10.13 1 5 0 54 283.759 5 ↓
    Mid Mid (pH 6-8) 0.65 3.86 -46.6 2 5 1 56 284.767 5 ↓

    Analogs

    37991793
    37991793
    37991794
    37991794
    37991958
    37991958

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014206 DNC014206

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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 2600 0.43 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1800 0.45 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) 0.74 0.76 -15.88 1 5 0 54 269.732 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-chloro-6-hydroxy-N-(2-morpholinoethyl)pyridine-3-carboxamide 5-chloro-6-hydroxy-N-(2-morpholi…

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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 45 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) 0.04 -0.47 -13.28 2 6 0 74 285.731 4 ↓
    Hi High (pH 8-9.5) 0.50 -2.51 -42.65 1 6 -1 78 284.723 4 ↓
    Mid Mid (pH 6-8) 0.04 1.79 -52.34 3 6 1 76 286.739 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014213 DNC014213

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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
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 9400 0.37 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 6500 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) 1.01 1.55 -15.83 1 5 0 54 283.759 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014215 DNC014215

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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 380 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) 1.06 1.51 -10.54 1 5 0 54 283.759 5 ↓
    Mid Mid (pH 6-8) 1.06 3.85 -49.6 2 5 1 56 284.767 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011683 DNC011683

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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 4620 0.50 Binding ≤ 10μM
    5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.55 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8840 0.47 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8840 0.47 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8840 0.47 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 12 0.74 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 12 0.74 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 12 0.74 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.96 3.87 -48.25 3 3 1 42 203.265 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(9-keto-7-nitro-fluoren-2-yl)acetamide N-(9-keto-7-nitro-fluoren-2-yl)a…

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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 1300 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) 2.35 0.69 -22 1 6 0 91 282.255 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2,3,4-Tetrahydro-pyrazino[1,2-a]indole 1,2,3,4-Tetrahydro-pyrazino[1,2-…

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    And 9 More

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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 635 0.67 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4780 0.57 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 516 0.68 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 516 0.68 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 516 0.68 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-3-E Nischarin (cluster #3 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) 1.89 5.5 -48.98 2 2 1 22 173.239 0 ↓

    Analogs

    39124236
    39124236

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(9-methylcarbazol-2-yl)acetamide N-(9-methylcarbazol-2-yl)acetamide

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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
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 30 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.73 7.25 -12.74 1 3 0 34 238.29 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011657 DNC011657

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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 500 0.63 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.67 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 2785 0.56 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2785 0.56 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 2785 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) 2.71 3.77 -7.1 2 2 0 28 251.127 0 ↓

    Analogs

    19855507
    19855507

    Draw Identity 99% 90% 80% 70%

    Popular Name: BLAH BLAH

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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 6790 0.56 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 6790 0.56 Binding ≤ 10μM
    NISCH-3-E Nischarin (cluster #3 Of 4), Eukaryotic Eukaryotes 6790 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) 1.02 4.42 -53.02 2 3 1 34 174.227 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PNU 22394 hydrochloride PNU 22394 hydrochloride

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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 19 0.72 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.72 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 415 0.60 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 415 0.60 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 415 0.60 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1030 0.56 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1030 0.56 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 1030 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) 2.05 6.62 -46.29 2 2 1 22 201.293 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011624 DNC011624

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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 1720 0.58 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.59 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5290 0.53 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5290 0.53 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5290 0.53 Binding ≤ 10μM
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 790 0.61 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 790 0.61 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 790 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) 2.99 -3.5 -5.81 1 2 0 28 249.111 0 ↓

    Analogs

    12966
    12966
    6092705
    6092705

    Draw Identity 99% 90% 80% 70%

    Popular Name: Moclobemide Moclobemide

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    And 27 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1080 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.69 2.6 -8.83 1 4 0 42 268.744 4 ↓

    Analogs

    15830294
    15830294
    49033308
    49033308
    49033310
    49033310

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R)-5-(4-chlorophenyl)-3-phenyl-4,5-dihydropyrazole-1-carbothioamide (5R)-5-(4-chlorophenyl)-3-phenyl…

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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 805 0.41 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 805 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) 4.06 9.75 -10.97 2 3 0 42 315.829 3 ↓

    Analogs

    49033308
    49033308
    49033310
    49033310
    15830292
    15830292

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S)-5-(4-chlorophenyl)-3-phenyl-4,5-dihydropyrazole-1-carbothioamide (5S)-5-(4-chlorophenyl)-3-phenyl…

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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 805 0.41 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 805 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) 4.06 9.77 -11.01 2 3 0 42 315.829 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: L-136662 L-136662

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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 6880 0.36 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 195 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.46 3.88 -46.57 3 5 1 70 292.384 4 ↓
    Hi High (pH 8-9.5) 0.46 3.5 -8.8 2 5 0 68 291.376 4 ↓

    Analogs

    32818533
    32818533

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011203 DNC011203

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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 8180 0.36 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 760 0.43 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.90 7.62 -14.33 2 3 0 45 284.746 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-chlorophenyl)-N-cyclohexylideneamino-thiazol-2-amine 4-(4-chlorophenyl)-N-cyclohexyli…

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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 2911 0.39 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 214 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) 5.03 9.83 -6.83 1 3 0 37 305.834 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(cyclohexylideneamino)-4-(4-fluorophenyl)thiazol-2-amine N-(cyclohexylideneamino)-4-(4-fl…

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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 1752 0.40 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.51 9.38 -7.23 1 3 0 37 289.379 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(4-methylcyclohexylidene)amino]-4-(p-tolyl)thiazol-2-amine N-[(4-methylcyclohexylidene)amin…

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    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 8128 0.34 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 5495 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) 5.50 10.8 -9.01 1 3 0 41 299.443 2 ↓
    Lo Low (pH 4.5-6) 5.50 10.85 -26.87 2 3 1 42 300.451 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1-phenyl-1H-1,2,3-triazol-4-yl)methanamine (1-phenyl-1H-1,2,3-triazol-4-yl)…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 19 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 970 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) 0.55 2.35 -49.32 3 4 1 58 175.215 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3,7-trimethyl-8-phenethyloxy-purine-2,6-dione 1,3,7-trimethyl-8-phenethyloxy-p…

    Find On: PubMed — Wikipedia — Google

    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 5570 0.32 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 2943 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) 2.24 6.85 -8.29 0 7 0 71 314.345 4 ↓

    Parameters Provided:

    target.name = AOFA-2-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 'AOFA-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=AOFA-2-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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