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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

    900630
    900630

    Draw Identity 99% 90% 80% 70%

    Popular Name: IDAZOXAN HYDROCHLORIDE IDAZOXAN HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 500 0.59 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.81 Binding ≤ 10μM
    ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
    AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
    AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.61 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 403 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) 1.03 2.82 -31.67 2 4 1 44 205.237 1 ↓
    Hi High (pH 8-9.5) -1.33 4.25 -10.67 2 4 0 44 204.229 1 ↓

    Analogs

    13748
    13748

    Draw Identity 99% 90% 80% 70%

    Popular Name: IDAZOXAN HYDROCHLORIDE IDAZOXAN HYDROCHLORIDE

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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
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 500 0.59 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.81 Binding ≤ 10μM
    ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
    AOFA-3-E Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
    AOFB-3-E Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic Eukaryotes 28 0.70 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.61 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 403 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) 1.03 2.82 -31.65 2 4 1 44 205.237 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(cyclohexylideneamino)-4-(4-methoxyphenyl)thiazol-2-amine N-(cyclohexylideneamino)-4-(4-me…

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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 7586 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.34 8.77 -9.71 1 4 0 50 301.415 3 ↓
    Lo Low (pH 4.5-6) 4.41 8.95 -26.6 2 4 1 48 302.423 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%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 3390 0.35 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1120 0.38 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.05 2.82 -14.8 0 3 0 39 314.768 3 ↓

    Analogs

    490845
    490845

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-O-Ethyldaidzein 7-O-Ethyldaidzein

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.47 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 300 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) 3.47 0.47 -11.71 1 4 0 59 282.295 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-O-w-Bromopropyldaidzein 7-O-w-Bromopropyldaidzein

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.40 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 150 0.42 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 150 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.10 -0.38 -13.13 1 4 0 59 375.218 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Chrysin Chrysin

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    And 45 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
    ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 7790 0.38 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
    CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 670 0.45 Binding ≤ 10μM
    CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.38 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.56 Binding ≤ 10μM
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
    GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
    Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 840 0.45 Binding ≤ 10μM
    CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.54 ADME/T ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 84 0.52 ADME/T ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.57 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5225 0.39 ADME/T ≤ 10μM
    Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 3100 0.41 Binding ≤ 10μM
    Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 920 0.44 Binding ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 5000 0.39 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3100 0.41 Functional ≤ 10μM
    Z80470-1-O SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 5800 0.39 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) 2.94 3.96 -11.62 2 4 0 71 254.241 1 ↓
    Hi High (pH 8-9.5) 2.94 4.94 -56.85 1 4 -1 73 253.233 1 ↓
    Mid Mid (pH 6-8) 3.20 4.26 -45.71 1 4 -1 73 253.233 1 ↓

    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

    72414052
    72414052
    5733255
    5733255

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(5Z)-5-benzylidene-2,4-dioxo-thiazolidin-3-yl]propanenitrile 3-[(5Z)-5-benzylidene-2,4-dioxo-…

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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 3490 0.42 Binding ≤ 10μM
    AOFB-8-E Monoamine Oxidase B (cluster #8 Of 8), Eukaryotic Eukaryotes 2290 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) 1.01 2.12 -9.35 0 4 0 63 258.302 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: AC42 AC42

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

    Physical Representations

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

    Analogs

    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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    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: 4-(4-methoxyphenyl)-N-[(4-methylcyclohexylidene)amino]thiazol-2-amine 4-(4-methoxyphenyl)-N-[(4-methyl…

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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 5763 0.33 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.11 9.47 -10.51 1 4 0 50 315.442 3 ↓
    Lo Low (pH 4.5-6) 5.11 9.52 -29.15 2 4 1 51 316.45 3 ↓

    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)…

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    And 19 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 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: Biochanin A Biochanin A

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    And 26 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
    CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2030 0.38 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
    DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9900 0.33 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 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) 2.80 3.23 -13.43 2 5 0 80 284.267 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…

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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 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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Luteolin Luteolin

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    And 49 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FABI-1-B Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial Bacteria 7050 0.34 Binding ≤ 10μM
    NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 4300 0.36 Binding ≤ 10μM
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
    ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8900 0.34 Binding ≤ 10μM
    ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 9570 0.33 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
    CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
    CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
    CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
    CD38-1-E Lymphocyte Differentiation Antigen CD38 (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.34 Binding ≤ 10μM
    CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
    GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
    GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
    LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 7700 0.34 Binding ≤ 10μM
    LOX1-1-E Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
    NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.40 Binding ≤ 10μM
    Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
    Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.35 Binding ≤ 10μM
    TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.41 Binding ≤ 10μM
    XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1450 0.39 Functional ≤ 10μM
    CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.40 ADME/T ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3370 0.36 ADME/T ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.48 ADME/T ≤ 10μM
    Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 3800 0.36 Binding ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 9600 0.33 Functional ≤ 10μM
    Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 10000 0.33 Functional ≤ 10μM
    Z50652-3-O Influenza A Virus (cluster #3 Of 4), Other Other 6820 0.34 Functional ≤ 10μM
    Z80150-2-O H9c2 (Cardiomyoblast Cells) (cluster #2 Of 2), Other Other 5530 0.35 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 7500 0.34 Functional ≤ 10μM
    Z80420-1-O RBL-2H3 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 5800 0.35 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) 1.97 -0.94 -14.61 4 6 0 111 286.239 1 ↓

    Analogs

    34526009
    34526009

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-Chlorophenoxy)aniline 4-(4-Chlorophenoxy)aniline

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    And 45 More

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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 7720 0.48 Binding ≤ 10μM
    AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 7240 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) 3.45 5.79 -3.87 2 2 0 35 219.671 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-benzyloxyindoline-2,3-dione 5-benzyloxyindoline-2,3-dione

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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 4620 0.39 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 44 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) 2.46 5.23 -13.55 1 4 0 59 253.257 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-phenoxyindoline-2,3-dione 5-phenoxyindoline-2,3-dione

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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 9440 0.39 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 663 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) 2.56 4.8 -11.49 1 4 0 59 239.23 2 ↓

    Analogs

    16946225
    16946225
    16946229
    16946229
    16946294
    16946294

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-phenyl-1H-indole-2,3-dione 5-phenyl-1H-indole-2,3-dione

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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 562 0.51 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 513 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) 2.60 5.39 -10.36 1 3 0 50 223.231 1 ↓

    Analogs

    13404237
    13404237
    5161777
    5161777

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-styrylaniline 3-styrylaniline

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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 8010 0.48 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 5740 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) 3.55 7.21 -4.32 2 1 0 26 195.265 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-[(E)-(4-oxochroman-3-ylidene)methyl]phenyl]acetamide N-[4-[(E)-(4-oxochroman-3-yliden…

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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 2100 0.36 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1060 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) 2.84 7.2 -13.61 1 4 0 55 293.322 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3E)-3-[(3,4-dihydroxyphenyl)methylene]chroman-4-one (3E)-3-[(3,4-dihydroxyphenyl)met…

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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 4740 0.37 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 141 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) 2.65 3.39 -11.1 2 4 0 67 268.268 1 ↓

    Analogs

    33719654
    33719654

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-phenoxyisoindoline-1,3-quinone 5-phenoxyisoindoline-1,3-quinone

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 5850 0.41 Binding ≤ 10μM
    AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 2490 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) 3.19 -0.78 -7.45 1 4 0 59 239.23 2 ↓

    Analogs

    12341792
    12341792
    12341793
    12341793
    1512797
    1512797

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Benzylidene-3-methylrhodanine; BRN 0165085; LS-143534; Rhodanine, 5-benzylidene-3-methyl- 5-Benzylidene-3-methylrhodanine;…

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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-8-E Monoamine Oxidase A (cluster #8 Of 8), Eukaryotic Eukaryotes 520 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) 1.89 7.3 -7.6 0 2 0 22 235.333 1 ↓

    Analogs

    6483511
    6483511

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bellidifolin Bellidifolin

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 660 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) 2.78 1.14 -12.25 3 6 0 100 274.228 1 ↓
    Hi High (pH 8-9.5) 2.78 1.9 -56.64 2 6 -1 103 273.22 1 ↓

    Analogs

    4159394
    4159394
    8804307
    8804307

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-hydroxyxanthone 2-hydroxyxanthone

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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 3800 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) 3.07 4.11 -10.48 1 3 0 50 212.204 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-methoxyxanthen-9-one 3-methoxyxanthen-9-one

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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 180 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) 3.60 6.25 -8.92 0 3 0 39 226.231 1 ↓

    Analogs

    4954692
    4954692
    57950
    57950

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methoxyxanthone 2-methoxyxanthone

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 5300 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) 3.60 6.26 -10.83 0 3 0 39 226.231 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Xanthone Xanthone

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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-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 840 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) 3.57 6.87 -9.58 0 2 0 30 196.205 0 ↓

    Analogs

    4098527
    4098527

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-one 1,2,8-Trihydroxy-6-methoxy-9H-xa…

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 8500 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) 2.55 1.14 -7.69 3 6 0 100 274.228 1 ↓
    Hi High (pH 8-9.5) 2.55 1.95 -45.07 2 6 -1 103 273.22 1 ↓
    Hi High (pH 8-9.5) 2.55 1.91 -49.32 2 6 -1 103 273.22 1 ↓

    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: CPTH2 CPTH2

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    Vendors

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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 7244 0.38 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 263 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) 4.52 9.17 -7.14 1 3 0 37 291.807 3 ↓

    Analogs

    578549
    578549

    Draw Identity 99% 90% 80% 70%

    Popular Name: (cyclopentylideneamino)-[4-(4-nitrophenyl)thiazol-2-yl]amine (cyclopentylideneamino)-[4-(4-ni…

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    And 5 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 347 0.43 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 95 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) 3.80 9.4 -9.46 1 6 0 83 302.359 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Harmine Harmine

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    And 39 More

    Activity (Go SEA)

    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

    13319955
    13319955

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4'-Hydroxychalcone 4'-Hydroxychalcone

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    And 31 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.42 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 4500 0.44 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 4500 0.44 Binding ≤ 10μM
    Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 6130 0.43 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3120 0.45 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.33 6.4 -8.67 1 2 0 37 224.259 3 ↓
    Hi High (pH 8-9.5) 3.33 7.17 -44.09 0 2 -1 40 223.251 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Hydroxyflavone 7-Hydroxyflavone

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    And 17 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3030 0.43 Binding ≤ 10μM
    AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2680 0.43 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 120 0.54 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 120 0.54 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 31 0.58 Binding ≤ 10μM
    DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5250 0.41 Binding ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.51 ADME/T ≤ 10μM
    Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 4200 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.23 5.46 -9.75 1 3 0 50 238.242 1 ↓
    Mid Mid (pH 6-8) 3.49 5.51 -42.73 0 3 -1 53 237.234 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Apigenin Apigenin

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    And 48 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
    AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7580 0.36 Binding ≤ 10μM
    ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
    ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 6670 0.36 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
    BGLR-1-E Beta-glucuronidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
    CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
    CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
    CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
    CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
    CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
    CSK21-2-E Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
    CSK2B-3-E Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic Eukaryotes 4290 0.38 Binding ≤ 10μM
    DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.43 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
    GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.39 Binding ≤ 10μM
    GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
    GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
    MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.39 Binding ≤ 10μM
    NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1130 0.42 Binding ≤ 10μM
    P90584-1-E Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.36 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
    XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 700 0.43 Binding ≤ 10μM
    ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.37 Functional ≤ 10μM
    CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 427 0.45 ADME/T ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 795 0.43 ADME/T ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 64 0.50 ADME/T ≤ 10μM
    Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 1600 0.41 Binding ≤ 10μM
    Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 770 0.43 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3400 0.38 Functional ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 9000 0.35 Functional ≤ 10μM
    Z50652-3-O Influenza A Virus (cluster #3 Of 4), Other Other 4740 0.37 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 7700 0.36 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 1.12 -12.82 3 5 0 91 270.24 1 ↓
    Mid Mid (pH 6-8) 2.72 1.4 -45.92 2 5 -1 94 269.232 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline 6,7-dimethoxy-1-methyl-3,4-dihyd…

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    And 23 More

    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 4000 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) 1.84 3.49 -7.55 0 3 0 31 205.257 2 ↓
    Lo Low (pH 4.5-6) 1.84 4.45 -34.19 1 3 1 32 206.265 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Hydroxy-4-phenylcoumarin 7-Hydroxy-4-phenylcoumarin

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    And 26 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.45 Binding ≤ 10μM
    ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 2400 0.44 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 500 0.49 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 500 0.49 Binding ≤ 10μM
    DHB3-2-E Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 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) 3.23 0.81 -10.39 1 3 0 50 238.242 1 ↓

    Analogs

    3638431
    3638431

    Draw Identity 99% 90% 80% 70%

    Popular Name: Isatin Isatin

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    And 54 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 8380 0.65 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 7943 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) 0.83 1.99 -9.71 1 3 0 50 147.133 0 ↓
    Hi High (pH 8-9.5) 1.29 0.03 -46.23 0 3 -1 53 146.125 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-benzyloxyisoindoline-1,3-dione 5-benzyloxyisoindoline-1,3-dione

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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 4170 0.40 Binding ≤ 10μM
    AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 43 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) 3.09 4.65 -8.78 1 4 0 59 253.257 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Hydroxyxanthone 4-Hydroxyxanthone

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 1300 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) 3.30 0.02 -10.48 1 3 0 50 212.204 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Gentisein Gentisein

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 8000 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.27 -0.31 -19.59 3 5 0 91 244.202 0 ↓
    Hi High (pH 8-9.5) 2.27 0.71 -63.92 2 5 -1 94 243.194 0 ↓
    Hi High (pH 8-9.5) 2.27 0.49 -49.74 2 5 -1 94 243.194 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylene]thiazolidine-2,4-dione (5Z)-3-(2-aminoethyl)-5-[(4-etho…

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    And 8 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 1040 0.42 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 82 0.50 Binding ≤ 10μM
    MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.37 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.79 3.75 -45.89 3 5 1 76 293.368 5 ↓
    Hi High (pH 8-9.5) 0.79 3.36 -7.92 2 5 0 74 292.36 5 ↓

    Parameters Provided:

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

    Structural Results Found: (before additional filtering)

    SQL Query Was

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

    Permalink

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

    Embed Link to Results

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