|  | 
Analogs
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Identity
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Notice :  Undefined index:  field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php  on line 244
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        And 3 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 110 | 0.54 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 2.17 | 4.84 | -16.24 | 0 | 5 | 0 | 74 | 268.29 | 2 | ↓ |  | 
 
            
        |  | 
Analogs
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Identity
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        And 3 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 560 | 0.40 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1 | 0.57 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 4.84 | 3.29 | -14.11 | 0 | 3 | 0 | 39 | 294.35 | 3 | ↓ |  | 
 
            
        |  | 
Analogs
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        And 16 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 10000 | 0.50 | Binding ≤ 10μM |  
            | DHB3-2-E | Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 210 | 0.67 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 2.26 | 0.82 | -12.72 | 1 | 3 | 0 | 50 | 190.198 | 0 | ↓ |  | 
 
            
        |  | 
Analogs
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Identity
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 VendorsPhysical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 2.21 | -2.72 | -6.66 | 1 | 3 | 0 | 37 | 200.241 | 1 | ↓ |  | 
 
            
        |  | 
Analogs
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        And 39 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | 5HT2A-2-E | Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 7790 | 0.45 | Binding ≤ 10μM |  
            | 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9340 | 0.44 | Binding ≤ 10μM |  
            | 5HT6R-2-E | Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1480 | 0.51 | Binding ≤ 10μM |  
            | 5HT7R-2-E | Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 5500 | 0.46 | Binding ≤ 10μM |  
            | ADA2A-4-E | Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 2540 | 0.49 | Binding ≤ 10μM |  
            | ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1130 | 0.52 | Binding ≤ 10μM |  
            | ADA2C-4-E | Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic | Eukaryotes | 810 | 0.53 | Binding ≤ 10μM |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 5 | 0.73 | Binding ≤ 10μM |  
            | AOFB-6-E | Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic | Eukaryotes | 49 | 0.64 | Binding ≤ 10μM |  
            | DYR1A-1-E | Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic | Eukaryotes | 80 | 0.62 | Binding ≤ 10μM |  
            | DYRK2-1-E | Dual-specificity Tyrosine-phosphorylation Regulated Kinase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 900 | 0.53 | Binding ≤ 10μM |  
            | DYRK3-1-E | Dual-specificity Tyrosine-phosphorylation Regulated Kinase 3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 800 | 0.53 | Binding ≤ 10μM |  
            | KC1D-1-E | Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1500 | 0.51 | Binding ≤ 10μM |  
            | NISCH-3-E | Nischarin (cluster #3 Of 4), Eukaryotic | Eukaryotes | 49 | 0.64 | Binding ≤ 10μM |  
            | PIM3-1-E | Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4300 | 0.47 | Binding ≤ 10μM |  
            | SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3260 | 0.48 | Binding ≤ 10μM |  
            | Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 50 | 0.64 | Functional ≤ 10μM |  
            | Z50607-3-O | Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other | Other | 520 | 0.55 | Functional ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 2.63 | 5.25 | -32.65 | 2 | 3 | 1 | 39 | 213.26 | 1 | ↓ |  
            | Hi
                High (pH 8-9.5) | 2.63 | 4.83 | -7.3 | 1 | 3 | 0 | 38 | 212.252 | 1 | ↓ |  | 
 
            
        |  | 
Analogs
        
        
            34584900        
    
          
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Identity
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Notice :  Undefined index:  field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php  on line 244
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        And 8 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 71 | 0.67 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1 | 0.84 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 2.80 | 2.86 | -13.02 | 0 | 3 | 0 | 39 | 204.225 | 1 | ↓ |  | 
 
            
        |  | 
Analogs
Draw
Identity
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        And 5 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 12 | 0.50 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1 | 0.57 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 5.07 | 2.82 | -14.72 | 0 | 3 | 0 | 39 | 314.768 | 3 | ↓ |  | 
 
            
        |  | 
Analogs
Draw
Identity
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        And 2 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 13 | 0.50 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 4.56 | 3.71 | -15.44 | 0 | 3 | 0 | 39 | 298.313 | 3 | ↓ |  | 
 
            
        |  | 
Analogs
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 3420 | 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) | 1.04 | 5.33 | -11.94 | 1 | 3 | 0 | 38 | 192.243 | 0 | ↓ |  
            | Mid
                Mid (pH 6-8) | 1.77 | 4.9 | -38.37 | 0 | 3 | -1 | 35 | 191.235 | 0 | ↓ |  | 
 
            
        |  | 
Analogs
        
        
            5393803        
    
          
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Identity
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 Vendors
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1 | 0.74 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 4 | 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) | 2.22 | 5.18 | -8.09 | 1 | 3 | 0 | 26 | 228.295 | 4 | ↓ |  | 
 
            
        |  | 
Analogs
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Identity
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 VendorsPhysical 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) | 3.78 | 9.6 | -63.44 | 2 | 4 | 1 | 56 | 330.791 | 5 | ↓ |  | 
 
            
        |  | 
Analogs
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 300 | 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) | 2.77 | 0.38 | -15.68 | 1 | 3 | 0 | 42 | 225.247 | 1 | ↓ |  | 
 
            
        |  | 
Analogs
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 600 | 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) | 4.21 | 0.49 | -9.9 | 0 | 1 | 0 | 17 | 212.273 | 0 | ↓ |  | 
 
            
        |  | 
Analogs
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Identity
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        Clustered Target Annotations
        
        
            | Code | 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
Draw
Identity
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        And 3 More
    
 
        Clustered Target Annotations
        
        
            | Code | 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        
    
          
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        Clustered Target Annotations
        
        
            | Code | 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
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        Clustered Target Annotations
        
        
            | Code | 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
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        Clustered Target Annotations
        
        
            | Code | 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 | ↓ |  | 
 
            
        |  | 
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            | Code | 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 | ↓ |  | 
 
            
        |  | 
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        Clustered Target Annotations
        
        
            | Code | 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 | ↓ |  | 
 
            
        |  | 
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        Clustered Target Annotations
        
        
            | Code | 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
        
        
            33719654        
    
          
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        Clustered Target Annotations
        
        
            | Code | 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
        
        
            6483511        
    
          
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        Clustered Target Annotations
        
        
            | Code | 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        
    
         
        
            8804307        
    
          
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            | Code | 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 | ↓ |  | 
 
            
        |  | 
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            | Code | 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        
    
         
        
            57950        
    
          
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            | Code | 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 | ↓ |  | 
 
            
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            | Code | 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        
    
          
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            | Code | 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 | ↓ |  | 
 
            
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 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 | ↓ |  | 
 
            
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        Clustered Target Annotations
        
        
            | Code | 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 | ↓ |  | 
 
            
        |  | 
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            | Code | 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 | ↓ |  | 
 
            
        |  | 
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            | Code | 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 | ↓ |  | 
 
            
        |  | 
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            | Code | 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
        
        
            5732370        
    
          
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            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 40 | 0.55 | 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) | 3.04 | 2.87 | -12.82 | 2 | 5 | 0 | 80 | 258.229 | 1 | ↓ |  
            | Hi
                High (pH 8-9.5) | 3.04 | 3.6 | -62.57 | 1 | 5 | -1 | 83 | 257.221 | 1 | ↓ |  | 
 
            
        |  | 
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            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 900 | 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) | 3.58 | 2.36 | -13.22 | 0 | 3 | 0 | 39 | 226.231 | 1 | ↓ |  | 
 
            
        |  | 
Analogs
        
        
            6525318        
    
          
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            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 3800 | 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) | 2.51 | 0.41 | -22.85 | 3 | 5 | 0 | 91 | 244.202 | 0 | ↓ |  
            | Hi
                High (pH 8-9.5) | 2.51 | 1.43 | -69.3 | 2 | 5 | -1 | 94 | 243.194 | 0 | ↓ |  
            | Hi
                High (pH 8-9.5) | 2.51 | 1.2 | -56.3 | 2 | 5 | -1 | 94 | 243.194 | 0 | ↓ |  | 
 
            
        |  | 
Analogs
        
        
            3894834        
    
          
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1100 | 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) | 3.07 | -0.29 | -9.56 | 1 | 3 | 0 | 50 | 212.204 | 0 | ↓ |  | 
 
            
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            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2000 | 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) | 2.02 | 3.6 | -7.6 | 0 | 4 | 0 | 40 | 235.283 | 3 | ↓ |  
            | Lo
                Low (pH 4.5-6) | 2.02 | 4.52 | -34.46 | 1 | 4 | 1 | 42 | 236.291 | 3 | ↓ |  | 
 
            
        |  | 
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            2149675        
    
          
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 5000 | 0.37 | Binding ≤ 10μM |  
            | ABCG2-1-E | ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8800 | 0.35 | Binding ≤ 10μM |  
            | ABL1-1-E | Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.35 | Binding ≤ 10μM |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 900 | 0.42 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 900 | 0.42 | Binding ≤ 10μM |  
            | DHB1-1-E | Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2210 | 0.40 | Binding ≤ 10μM |  
            | EGFR-2-E | Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2600 | 0.39 | Binding ≤ 10μM |  
            | ERR1-1-E | Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10 | 0.56 | Binding ≤ 10μM |  
            | ERR2-1-E | Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic | Eukaryotes | 395 | 0.45 | Binding ≤ 10μM |  
            | ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 990 | 0.42 | Binding ≤ 10μM |  
            | ESR2-4-E | Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic | Eukaryotes | 990 | 0.42 | Binding ≤ 10μM |  
            | MGA-3-E | Maltase-glucoamylase (cluster #3 Of 3), Eukaryotic | Eukaryotes | 2610 | 0.39 | Binding ≤ 10μM |  
            | Q965D7-2-E | Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.36 | Binding ≤ 10μM |  
            | ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 950 | 0.42 | Functional ≤ 10μM |  
            | ESR2-2-E | Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic | Eukaryotes | 956 | 0.42 | Functional ≤ 10μM |  
            | ADO-1-E | Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 340 | 0.45 | ADME/T ≤ 10μM |  
            | Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 4200 | 0.38 | Functional ≤ 10μM |  
            | Z80030-1-O | ANN-1 (cluster #1 Of 2), Other | Other | 8000 | 0.36 | Functional ≤ 10μM |  
            | Z80037-1-O | Balb/MK (cluster #1 Of 1), Other | Other | 9100 | 0.35 | Functional ≤ 10μM |  
            | Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 1000 | 0.42 | Functional ≤ 10μM |  
            | Z81068-1-O | Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other | Other | 510 | 0.44 | Functional ≤ 10μM |  
            | Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 956 | 0.42 | 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) | 2.27 | 1.08 | -13.3 | 3 | 5 | 0 | 91 | 270.24 | 1 | ↓ |  | 
 
            
        |  | 
Analogs
        
        
            6259177        
    
          
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9450 | 0.29 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 860 | 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) | 2.48 | 7.11 | -13.51 | 1 | 6 | 0 | 78 | 325.32 | 4 | ↓ |  | 
 
            
        |  | 
Analogs
        
        
            33782817        
    
          
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            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9330 | 0.29 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1 | 0.53 | 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) | 1.70 | 5.46 | -18.69 | 1 | 6 | 0 | 93 | 343.36 | 3 | ↓ |  | 
 
            
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            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2560 | 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) | 3.08 | 10.06 | -20.54 | 0 | 4 | 0 | 57 | 282.295 | 3 | ↓ |  | 
 
            
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            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 4 | 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) | 3.08 | 3.24 | -20.44 | 0 | 4 | 0 | 56 | 286.327 | 3 | ↓ |  | 
 
            
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 235 | 0.46 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 165 | 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) | 2.31 | 3.23 | -21 | 0 | 4 | 0 | 56 | 272.3 | 3 | ↓ |  | 
 
            
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            | Code | 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 | 3870 | 0.36 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 3.37 | 10.19 | -16.81 | 0 | 4 | 0 | 57 | 286.327 | 2 | ↓ |  | 
 
            
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        Clustered Target Annotations
        
        
            | Code | 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 | 3870 | 0.36 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 3.37 | 10.2 | -16.82 | 0 | 4 | 0 | 57 | 286.327 | 2 | ↓ |  | 
 
            
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AMPC-2-B | Beta-lactamase (cluster #2 Of 6), Bacterial | Bacteria | 4000 | 0.34 | Binding ≤ 10μM |  
            | AMPH-2-B | Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial | Bacteria | 4000 | 0.34 | Binding ≤ 10μM |  
            | MDH-1-B | Malate Dehydrogenase (cluster #1 Of 1), Bacterial | Bacteria | 6000 | 0.33 | Binding ≤ 10μM |  
            | NANH-1-B | Sialidase (cluster #1 Of 1), Bacterial | Bacteria | 9800 | 0.32 | Binding ≤ 10μM |  
            | 5NTD-1-E | 5'-nucleotidase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 45 | 0.47 | Binding ≤ 10μM |  
            | AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2470 | 0.36 | Binding ≤ 10μM |  
            | AA2AR-3-E | Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic | Eukaryotes | 6990 | 0.33 | Binding ≤ 10μM |  
            | ABCG2-1-E | ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7600 | 0.33 | Binding ≤ 10μM |  
            | AK1A1-1-E | Aldehyde Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2320 | 0.36 | Binding ≤ 10μM |  
            | AK1CL-1-E | Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6900 | 0.33 | Binding ≤ 10μM |  
            | ALDR-1-E | Aldose Reductase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2850 | 0.35 | Binding ≤ 10μM |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 10 | 0.51 | Binding ≤ 10μM |  
            | CAH1-12-E | Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic | Eukaryotes | 2680 | 0.35 | Binding ≤ 10μM |  
            | CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 9390 | 0.32 | Binding ≤ 10μM |  
            | CAH13-1-E | Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic | Eukaryotes | 9030 | 0.32 | Binding ≤ 10μM |  
            | CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 5410 | 0.34 | Binding ≤ 10μM |  
            | CAH2-15-E | Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic | Eukaryotes | 2540 | 0.36 | Binding ≤ 10μM |  
            | CAH3-6-E | Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic | Eukaryotes | 8100 | 0.32 | Binding ≤ 10μM |  
            | CAH4-14-E | Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic | Eukaryotes | 7890 | 0.32 | Binding ≤ 10μM |  
            | CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 6810 | 0.33 | Binding ≤ 10μM |  
            | CAH6-8-E | Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic | Eukaryotes | 6170 | 0.33 | Binding ≤ 10μM |  
            | CAH7-8-E | Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic | Eukaryotes | 4840 | 0.34 | Binding ≤ 10μM |  
            | CAH9-11-E | Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic | Eukaryotes | 7000 | 0.33 | Binding ≤ 10μM |  
            | CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 450 | 0.40 | Binding ≤ 10μM |  
            | CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 12 | 0.50 | Binding ≤ 10μM |  
            | CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 77 | 0.45 | Binding ≤ 10μM |  
            | CSK21-2-E | Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic | Eukaryotes | 850 | 0.39 | Binding ≤ 10μM |  
            | CSK2B-3-E | Casein Kinase II Beta  (cluster #3 Of 3), Eukaryotic | Eukaryotes | 850 | 0.39 | Binding ≤ 10μM |  
            | DHB2-1-E | Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1540 | 0.37 | Binding ≤ 10μM |  
            | DRD4-1-E | Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8 | 0.52 | Binding ≤ 10μM |  
            | EGFR-2-E | Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 900 | 0.38 | Binding ≤ 10μM |  
            | GSK3A-1-E | Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2100 | 0.36 | Binding ≤ 10μM |  
            | GSK3B-7-E | Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic | Eukaryotes | 2100 | 0.36 | Binding ≤ 10μM |  
            | LGUL-2-E | Glyoxalase I (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3200 | 0.35 | Binding ≤ 10μM |  
            | LOX12-2-E | Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic | Eukaryotes | 440 | 0.40 | Binding ≤ 10μM |  
            | LOX15-1-E | Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2200 | 0.36 | Binding ≤ 10μM |  
            | LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 500 | 0.40 | Binding ≤ 10μM |  
            | MRP1-1-E | Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2400 | 0.36 | Binding ≤ 10μM |  
            | NOX4-1-E | NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 680 | 0.39 | Binding ≤ 10μM |  
            | P85A-2-E | PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3800 | 0.34 | Binding ≤ 10μM |  
            | P85B-2-E | PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3800 | 0.34 | Binding ≤ 10μM |  
            | PA21B-2-E | Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2000 | 0.36 | Binding ≤ 10μM |  
            | PIM1-1-E | Serine/threonine-protein Kinase PIM1  (cluster #1 Of 1), Eukaryotic | Eukaryotes | 43 | 0.47 | Binding ≤ 10μM |  
            | PK3CA-2-E | PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3800 | 0.34 | Binding ≤ 10μM |  
            | PK3CB-1-E | PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3800 | 0.34 | Binding ≤ 10μM |  
            | PK3CD-1-E | PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3800 | 0.34 | Binding ≤ 10μM |  
            | PK3CG-1-E | PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3800 | 0.34 | Binding ≤ 10μM |  
            | Q965D5-1-E | Enoyl-acyl-carrier Protein Reductase  (cluster #1 Of 1), Eukaryotic | Eukaryotes | 473 | 0.40 | Binding ≤ 10μM |  
            | Q965D6-1-E | 3-oxoacyl-acyl-carrier Protein Reductase  (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5400 | 0.34 | Binding ≤ 10μM |  
            | Q965D7-2-E | Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1500 | 0.37 | Binding ≤ 10μM |  
            | TRY1-1-E | Trypsin I (cluster #1 Of 5), Eukaryotic | Eukaryotes | 7100 | 0.33 | Binding ≤ 10μM |  
            | XDH-2-E | Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1200 | 0.38 | Binding ≤ 10μM |  
            | LOX5-6-E | Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 10000 | 0.32 | Functional ≤ 10μM |  
            | CP1A1-1-E | Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 660 | 0.39 | ADME/T ≤ 10μM |  
            | CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4097 | 0.34 | ADME/T ≤ 10μM |  
            | CP1B1-1-E | Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 23 | 0.49 | ADME/T ≤ 10μM |  
            | Z102178-2-O | Liver Microsomes (cluster #2 Of 2), Other | Other | 7500 | 0.33 | Functional ≤ 10μM |  
            | Z102342-1-O | Liver (cluster #1 Of 1), Other | Other | 6000 | 0.33 | Functional ≤ 10μM |  
            | Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 8900 | 0.32 | Functional ≤ 10μM |  
            | Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 8500 | 0.32 | Functional ≤ 10μM |  
            | Z80418-2-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other | Other | 9600 | 0.32 | Functional ≤ 10μM |  
            | Z81000-1-O | HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other | Other | 2980 | 0.35 | Functional ≤ 10μM |  
            | Z81072-1-O | Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other | Other | 5000 | 0.34 | Functional ≤ 10μM |  
            | R1AB-1-V | Replicase Polyprotein 1ab (cluster #1 Of 1), Viral | Viruses | 8100 | 0.32 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 1.68 | -2.9 | -13.58 | 5 | 7 | 0 | 131 | 302.238 | 1 | ↓ |  
            | Mid
                Mid (pH 6-8) | 1.94 | -2.61 | -43.8 | 4 | 7 | -1 | 134 | 301.23 | 1 | ↓ |  | 
 
            
        |  | 
Analogs
Draw
Identity
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90%
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70%
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        And 7 More
    
 
        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9790 | 0.32 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1290 | 0.37 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 2.70 | 9.77 | -11.8 | 1 | 4 | 0 | 59 | 293.322 | 2 | ↓ |  | 
 
            
        |  | 
Analogs
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Identity
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        Clustered Target Annotations
        
        
            | Code | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |  
            | AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9970 | 0.30 | Binding ≤ 10μM |  
            | AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 1140 | 0.36 | Binding ≤ 10μM |  Physical Representations
    
        
            | Type
                pH range | xlogP | Des A‑Pol
                Apolar desolvation
                (kcal/mol) | Des Pol
                Polar desolvation
                (kcal/mol) | H Don
                H-bond donors | H Acc
                H-bond acceptors | Chg
                Net charge | tPSA 
                (Ų) | MWT
                Molecular weight
                (g/mol) | RB
                Rotatable bonds | DL |  
            | Ref
                Reference (pH 7) | 2.74 | 1.42 | -72.6 | 1 | 6 | -1 | 99 | 308.269 | 3 | ↓ |  | 
 
            
        |  | 
Analogs
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Identity
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 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 | 2.64 | -11.61 | 2 | 4 | 0 | 71 | 254.241 | 1 | ↓ |  |