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

    Analogs

    39276012
    39276012

    Draw Identity 99% 90% 80% 70%

    Popular Name: ETHYL 6-BROMO-4-HYDROXYQUINOLINE-3-CARBOXYLATE ETHYL 6-BROMO-4-HYDROXYQUINOLINE…

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    And 44 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 14 0.65 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 26 0.62 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 26 0.62 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 26 0.62 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 16 0.64 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.63 7.43 -24.37 1 4 0 59 296.12 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC012321 DNC012321

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 4 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.22 7.07 -10.5 2 3 0 44 257.296 0 ↓
    Lo Low (pH 4.5-6) 4.22 7.33 -31.17 3 3 1 46 258.304 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: beta-CCT beta-CCT

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 15 0.55 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 15 0.55 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 19 0.54 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 19 0.54 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 111 0.49 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 111 0.49 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 19 0.54 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 19 0.54 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 19 0.54 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 19 0.54 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 10 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) 3.85 0.6 -9.17 1 4 0 54 268.316 3 ↓

    Analogs

    26507557
    26507557
    13741323
    13741323

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-methoxy-2-phenyl-5H-pyrazolo[4,5-c]quinolin-3-one 8-methoxy-2-phenyl-5H-pyrazolo[4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 47 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) 3.34 4.47 -12.66 1 5 0 60 291.31 2 ↓
    Ref Reference (pH 7) 2.88 6.29 -11.45 1 5 0 60 291.31 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 9H-beta-carboline-3-carboxylate ethyl 9H-beta-carboline-3-carbox…

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 27 0.59 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 27 0.59 Binding ≤ 10μM
    GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 2700 0.43 Binding ≤ 10μM
    GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 2700 0.43 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRD-5-E GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRE-5-E GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
    GBRP-5-E GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    GBRR2-1-E GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.47 Binding ≤ 10μM
    Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 0.65 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.04 6.49 -9.28 1 4 0 55 240.262 3 ↓
    Mid Mid (pH 6-8) 3.04 6.94 -33.36 2 4 1 56 241.27 3 ↓

    Analogs

    26507516
    26507516
    26507550
    26507550
    6582775
    6582775

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-chloro-2-phenyl-5H-pyrazolo[4,5-c]quinolin-3-one 8-chloro-2-phenyl-5H-pyrazolo[4,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 17 0.52 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 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) 3.96 5.74 -11.27 1 4 0 51 295.729 1 ↓
    Ref Reference (pH 7) 3.50 7.49 -9.97 1 4 0 51 295.729 1 ↓

    Analogs

    13741324
    13741324
    26507557
    26507557
    40175622
    40175622
    6018490
    6018490

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-methoxy-2-phenyl-5H-pyrazolo[4,5-c]quinolin-3-one 7-methoxy-2-phenyl-5H-pyrazolo[4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
    GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 2 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) 3.34 4.47 -12.02 1 5 0 60 291.31 2 ↓
    Ref Reference (pH 7) 2.88 6.3 -14.12 1 5 0 60 291.31 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC013215 DNC013215

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1175 0.46 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 1175 0.46 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1175 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.15 -1.36 -8.18 2 4 0 61 244.294 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BETA-CCM BETA-CCM

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 58 0.60 Binding ≤ 10μM
    GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRD-5-E GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRE-5-E GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 3 0.70 Binding ≤ 10μM
    GBRP-5-E GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    GBRR2-1-E GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.69 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 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) 2.66 5.56 -9.44 1 4 0 55 226.235 2 ↓
    Mid Mid (pH 6-8) 2.66 6.01 -33.94 2 4 1 56 227.243 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-bromobenzyl)-2-(1H-indol-3-yl)-2-keto-acetamide N-(4-bromobenzyl)-2-(1H-indol-3-…

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 17 0.49 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 81 0.45 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 1445 0.37 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 81 0.45 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 1445 0.37 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 81 0.45 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.92 -2.17 -8.96 2 4 0 61 357.207 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-METHYL-BETA-CARBOLINE-3-CARBOXAMIDE N-METHYL-BETA-CARBOLINE-3-CARBOX…

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRD-5-E GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRE-5-E GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRP-5-E GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    GBRR2-1-E GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
    Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 197 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) 2.02 3.27 -10.64 2 4 0 58 225.251 1 ↓
    Mid Mid (pH 6-8) 2.02 3.76 -38.44 3 4 1 59 226.259 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011494 DNC011494

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    And 6 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 346 0.43 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 120 0.46 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 120 0.46 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 120 0.46 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 120 0.46 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 346 0.43 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 120 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.12 -1.41 -8.78 2 4 0 61 278.311 4 ↓

    Analogs

    4163159
    4163159

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1H-indol-3-yl)-2-oxo-N-(1-phenylethyl)acetamide 2-(1H-indol-3-yl)-2-oxo-N-(1-phe…

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1150 0.38 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1550 0.37 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 1307 0.37 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1307 0.37 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1307 0.37 Binding ≤ 10μM
    GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 1150 0.38 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1307 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) 2.67 -0.65 -8.81 2 4 0 61 292.338 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,5-dimethyl-1-phenyl-1,5-dihydro-4H-pyrazolo[4,3-c]quinolin-4-one 3,5-dimethyl-1-phenyl-1,5-dihydr…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.13 1.65 -13.89 0 4 0 39 289.338 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9H-beta-carboline-3-carboxylic acid 9H-beta-carboline-3-carboxylic acid

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 7200 0.45 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 7200 0.45 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 7200 0.45 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7200 0.45 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 7200 0.45 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 7200 0.45 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.40 5.91 -35.08 2 4 0 70 212.208 1 ↓
    Hi High (pH 8-9.5) 2.40 5.51 -56.26 1 4 -1 69 211.2 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(4-fluorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxo-acetamide N-[(4-fluorophenyl)methyl]-2-(1H…

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    And 8 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 245 0.42 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 118 0.44 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 52 0.46 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 52 0.46 Binding ≤ 10μM
    GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 163 0.43 Binding ≤ 10μM
    GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 52 0.46 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 52 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.28 -0.67 -9.59 2 4 0 61 296.301 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxo-acetamide N-[(2-fluorophenyl)methyl]-2-(1H…

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
    GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.23 -0.71 -10.38 2 4 0 61 296.301 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BETA-CCB BETA-CCB

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 29 0.53 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 29 0.53 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 29 0.53 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 29 0.53 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 29 0.53 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 29 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) 4.10 8.07 -8.93 1 4 0 55 268.316 5 ↓
    Mid Mid (pH 6-8) 4.10 8.52 -33.46 2 4 1 56 269.324 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1H-indol-3-yl)-2-oxo-N-(3-pyridylmethyl)acetamide 2-(1H-indol-3-yl)-2-oxo-N-(3-pyr…

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 105 0.47 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 105 0.47 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 105 0.47 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 105 0.47 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 105 0.47 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 105 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.88 4.71 -10.65 2 5 0 75 279.299 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-furylmethyl)-2-(1H-indol-3-yl)-2-oxo-acetamide N-(2-furylmethyl)-2-(1H-indol-3-…

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 324 0.45 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 324 0.45 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 324 0.45 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 324 0.45 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 324 0.45 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 324 0.45 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.37 4.62 -9.89 2 5 0 75 268.272 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC012685 DNC012685

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 1 0.66 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) 3.54 7.29 -9.04 1 4 0 55 254.289 4 ↓
    Mid Mid (pH 6-8) 3.54 7.74 -33.43 2 4 1 56 255.297 4 ↓

    Analogs

    13741323
    13741323
    35786837
    35786837

    Draw Identity 99% 90% 80% 70%

    Popular Name: CGS-9895 CGS-9895

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.45 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.45 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 100 0.45 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.45 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 100 0.45 Binding ≤ 10μM
    Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 9 0.51 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.36 4.54 -12.43 1 5 0 60 291.31 2 ↓
    Ref Reference (pH 7) 2.90 6.28 -12.66 1 5 0 60 291.31 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2-chlorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxo-acetamide N-[(2-chlorophenyl)methyl]-2-(1H…

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    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 2600 0.36 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 2600 0.36 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 2600 0.36 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 2600 0.36 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 2600 0.36 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 2600 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) 2.75 6.91 -9.6 2 4 0 62 312.756 4 ↓

    Analogs

    3631205
    3631205

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1H-indol-3-yl)-2-oxo-N-(3-phenylpropyl)acetamide 2-(1H-indol-3-yl)-2-oxo-N-(3-phe…

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1260 0.36 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1260 0.36 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 1260 0.36 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1260 0.36 Binding ≤ 10μM
    GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 1260 0.36 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1260 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) 3.04 8.05 -9.65 2 4 0 62 306.365 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-indol-3-yl-2-oxo-N-(4-pyridylmethyl)ethanamide 2-indol-3-yl-2-oxo-N-(4-pyridylm…

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 426 0.42 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 426 0.42 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 426 0.42 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 426 0.42 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 426 0.42 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 426 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) 0.83 -2.18 -10.54 2 5 0 74 279.299 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1H-indol-3-yl)-2-keto-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-(1H-indol-3-yl)-2-keto-N-[2-(4…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.58 6.57 -11.14 2 5 0 71 322.364 6 ↓

    Analogs

    4163077
    4163077

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC012597 DNC012597

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 380 0.41 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 380 0.41 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 380 0.41 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 380 0.41 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 380 0.41 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 380 0.41 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.52 7.27 -9.42 2 4 0 62 292.338 5 ↓

    Analogs

    4163077
    4163077

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-indol-3-yl-N-(2-indol-3-ylethyl)-2-oxoethanamide 2-indol-3-yl-N-(2-indol-3-ylethy…

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 1500 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) 2.67 7.33 -12.35 3 5 0 78 331.375 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 8 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.20 7.79 -9.95 2 4 0 62 326.783 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 8 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 67 0.46 Binding ≤ 10μM
    GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 67 0.46 Binding ≤ 10μM
    GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 67 0.46 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 67 0.46 Binding ≤ 10μM
    GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 67 0.46 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 67 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.79 7.02 -8.97 2 4 0 62 312.756 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-bromo-2-phenyl-pyrazolo[4,3-c]quinolin-3-ol 8-bromo-2-phenyl-pyrazolo[4,3-c]…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
    GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
    GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), 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) 4.09 5.83 -11.18 1 4 0 51 340.18 1 ↓
    Ref Reference (pH 7) 3.63 7.59 -9.82 1 4 0 51 340.18 1 ↓

    Parameters Provided:

    target.name = GBRG2-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'GBRG2-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=GBRG2-2-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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