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    Analogs

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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 308 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) 3.50 0.86 -13.34 1 4 0 59 256.257 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Apigenin Apigenin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 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: 1,2,4-Trimethoxybutane 1,2,4-Trimethoxybutane

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.44 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 7470 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.90 1.13 -9.05 3 3 0 61 276.288 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: COUMESTROL COUMESTROL

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 76 0.50 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.54 3.05 -12.71 2 5 0 84 268.224 0 ↓

    Analogs

    39242799
    39242799

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC004992 DNC004992

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 176 0.56 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 6 0.68 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) 3.20 2.87 -8.27 2 3 0 54 226.231 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone 6-hydroxy-2-(4-hydroxy-3-methoxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 4480 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) 2.57 -1.49 -13.35 2 5 0 79 284.267 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol 2-(4-Hydroxyphenyl)benzo[b]thiop…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.66 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) 3.84 -3.12 -7.56 2 2 0 40 242.299 1 ↓

    Analogs

    2149675
    2149675

    Draw Identity 99% 90% 80% 70%

    Popular Name: Genistein Genistein

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 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

    Draw Identity 99% 90% 80% 70%

    Popular Name: ERB 041 ERB 041

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 746 0.43 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 5 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) 3.62 0.73 -10.67 2 4 0 66 271.247 2 ↓
    Ref Reference (pH 7) 3.16 2.74 -32.2 2 4 0 66 271.247 1 ↓
    Hi High (pH 8-9.5) 3.62 1.49 -45.39 1 4 -1 69 270.239 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-CHLORO-3'-FLUORO-3,4'-DIHYDROXY-[1,1-BIPHENYL]-4-CARBOXALDEHYDE OXIME 2-CHLORO-3'-FLUORO-3,4'-DIHYDROX…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.60 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.57 Functional ≤ 10μM
    ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.61 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.34 1.07 -12.17 3 4 0 73 281.67 2 ↓
    Hi High (pH 8-9.5) 4.34 1.84 -46.05 2 4 -1 76 280.662 2 ↓
    Hi High (pH 8-9.5) 4.34 2.61 -97.69 1 4 -2 79 279.654 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Hydroxychrysene 3-Hydroxychrysene

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 4000 0.40 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 4000 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.96 -0.36 -8.09 1 1 0 20 244.293 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Hydroxybenzo[a]pyrene 3-Hydroxybenzo[a]pyrene

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 1100 0.40 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 1100 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) 5.74 -0.45 -10.06 1 1 0 20 268.315 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Daidzein Daidzein

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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 9000 0.37 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 30 0.55 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 30 0.55 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 6300 0.38 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 5900 0.39 Binding ≤ 10μM
    Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 1200 0.44 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) 2.56 2.64 -11.61 2 4 0 71 254.241 1 ↓

    Analogs

    34553898
    34553898

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-Bromo-2-(3-fluoro-4-hydroxyphenyl)benzo[d]oxazol-5-ol 7-Bromo-2-(3-fluoro-4-hydroxyphe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 199 0.49 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.75 0.25 -8.83 2 4 0 66 324.105 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC005228 DNC005228

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.54 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.68 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) 3.40 -5.28 -8.54 2 4 0 66 306.115 1 ↓

    Analogs

    2581732
    2581732

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Benzyl-3(4'-Chlorophenyl)-7-Hydroxycoumarin 4-Benzyl-3(4'-Chlorophenyl)-7-Hy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 250 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) 5.80 1.38 -12.62 1 3 0 50 362.812 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC006397 DNC006397

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 8609 0.37 Binding ≤ 10μM
    ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 961 0.44 Functional ≤ 10μM
    Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 961 0.44 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) 1.34 -2.49 -12.03 2 5 0 75 254.245 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Hydroxy-4-methyl-6H-benzo[c]chromen-6-one 3-Hydroxy-4-methyl-6H-benzo[c]ch…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 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) 3.47 5.98 -15.83 1 3 0 50 226.231 0 ↓

    Parameters Provided:

    target.name = ESR2-4-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ESR2-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=ESR2-4-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245