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

    Analogs

    120294
    120294
    2046798
    2046798

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    And 26 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 37 0.45 Binding ≤ 10μM
    ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    FABPL-1-E Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.46 Binding ≤ 10μM
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 31 0.46 Binding ≤ 10μM
    MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
    PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
    S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
    S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
    SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 260 0.40 Binding ≤ 10μM
    ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 37 0.45 Functional ≤ 10μM
    ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.30 Functional ≤ 10μM
    GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2770 0.34 Functional ≤ 10μM
    MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.46 Functional ≤ 10μM
    PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.52 Functional ≤ 10μM
    CP2C9-2-E Cytochrome P450 2C9 (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.32 ADME/T ≤ 10μM
    ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 4430 0.33 Binding ≤ 10μM
    Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
    Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 1 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) 3.81 10.64 -9.9 0 2 0 34 314.469 1

    Analogs

    4257980
    4257980

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 330 0.35 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1095 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.42 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 8 0.44 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 0.41 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 73 0.38 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 232 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) 3.96 8.57 -46.63 3 3 1 45 378.895 6

    Analogs

    2516030
    2516030

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1095 0.32 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1296 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.42 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 0.41 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 31 0.40 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 232 0.36 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 279 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) 3.96 8.56 -46.59 3 3 1 45 378.895 6

    Analogs

    14551
    14551

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    And 17 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 21 0.45 Binding ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 73 0.42 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1 0.53 Binding ≤ 10μM
    Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 110 0.41 Binding ≤ 10μM
    Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 470 0.37 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
    Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 26 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) 3.58 7.84 -40 3 3 1 45 326.46 5

    Analogs

    36779566
    36779566

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2254 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) 2.39 0.75 -54.34 2 4 1 62 209.269 6

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.36 Binding ≤ 10μM
    DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 352 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 331 0.32 Binding ≤ 10μM
    DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 71 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) 4.02 -1.97 -38.24 1 4 1 27 392.548 3

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.41 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 652 0.36 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.46 Binding ≤ 10μM
    DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.12 9.17 -43.44 3 3 1 40 386.313 3
    Hi High (pH 8-9.5) 4.12 6.89 -8.82 2 3 0 39 385.305 3

    Analogs

    39318902
    39318902

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 161 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) 3.09 8.7 -38.9 1 3 1 17 297.422 5
    Mid Mid (pH 6-8) 3.09 8.64 -39.12 1 3 1 17 297.422 5
    Mid Mid (pH 6-8) 3.09 6.32 -4.57 0 3 0 16 296.414 5

    Analogs

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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
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 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) 4.01 11.07 -45.98 1 4 1 26 369.529 9
    Hi High (pH 8-9.5) 4.01 8.76 -7.53 0 4 0 25 368.521 9
    Mid Mid (pH 6-8) 4.01 11.13 -44.47 1 4 1 26 369.529 9

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6460 0.28 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.42 Binding ≤ 10μM
    SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 3620 0.29 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 212 0.36 Binding ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 47 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) 5.35 3.41 -41.2 1 3 1 22 356.53 12

    Analogs

    359759
    359759
    359762
    359762
    3173766
    3173766

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    And 16 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
    VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
    VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
    VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.55 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 34 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) 3.57 7.72 -33.08 2 2 1 25 260.401 2

    Analogs

    8143662
    8143662
    8659933
    8659933

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.45 Binding ≤ 10μM
    Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 104 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) 4.04 9.95 -37.44 2 3 1 35 310.417 3
    Hi High (pH 8-9.5) 4.04 8.99 -3.84 1 3 0 30 309.409 3

    Analogs

    8143662
    8143662
    8659933
    8659933

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 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) 4.04 9.97 -36.73 2 3 1 35 310.417 3
    Hi High (pH 8-9.5) 4.04 8.69 -4.54 1 3 0 30 309.409 3

    Analogs

    8659933
    8659933
    3080604
    3080604
    3080605
    3080605

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 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) 4.04 -1.24 -41.61 2 3 1 35 310.417 3

    Analogs

    3080604
    3080604
    3080605
    3080605
    8143662
    8143662

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-3-E Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.45 Binding ≤ 10μM
    Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 104 0.43 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 112 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) 4.04 -1.22 -41.72 2 3 1 35 310.417 3

    Analogs

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    Vendors

    And 6 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 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) 4.40 11.82 -38.46 1 2 1 8 309.477 6
    Mid Mid (pH 6-8) 4.40 11.84 -36.2 1 2 1 8 309.477 6
    Mid Mid (pH 6-8) 4.40 9.52 -3.62 0 2 0 6 308.469 6

    Analogs

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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
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 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) 4.72 11.82 -38.09 1 2 1 8 374.346 6
    Mid Mid (pH 6-8) 4.72 11.76 -31.4 1 2 1 8 374.346 6
    Mid Mid (pH 6-8) 4.72 9.5 -3.7 0 2 0 6 373.338 6

    Analogs

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    And 3 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 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) 4.09 11.03 -39.53 1 2 1 8 313.44 6
    Mid Mid (pH 6-8) 4.09 11.1 -41.2 1 2 1 8 313.44 6
    Mid Mid (pH 6-8) 4.09 8.72 -4.37 0 2 0 6 312.432 6

    Analogs

    37010517
    37010517
    37010518
    37010518
    4703393
    4703393

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    And 13 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 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) 3.89 11.83 -45.9 1 5 1 53 340.447 7
    Mid Mid (pH 6-8) 3.89 11.83 -51.11 1 5 1 53 340.447 7
    Mid Mid (pH 6-8) 3.89 9.51 -8.72 0 5 0 52 339.439 7

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), 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) 4.01 10.47 -40.5 1 3 1 17 325.476 7
    Mid Mid (pH 6-8) 4.01 10.48 -39.32 1 3 1 17 325.476 7
    Mid Mid (pH 6-8) 4.01 8.16 -5.01 0 3 0 16 324.468 7

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 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) 3.87 12.51 -44.7 1 5 1 53 340.447 7
    Mid Mid (pH 6-8) 3.87 11.81 -35.77 1 5 1 53 340.447 7
    Mid Mid (pH 6-8) 3.87 10.19 -9.2 0 5 0 52 339.439 7

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 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) 3.96 10.84 -37.93 1 2 1 8 295.45 6
    Mid Mid (pH 6-8) 3.96 10.86 -36.22 1 2 1 8 295.45 6
    Mid Mid (pH 6-8) 3.96 8.47 -3.29 0 2 0 6 294.442 6

    Analogs

    45650983
    45650983
    45650984
    45650984

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2842 0.32 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2842 0.32 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2842 0.32 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2160 0.33 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 825 0.35 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 690 0.36 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 386 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) 4.14 9.85 -38.47 2 3 1 25 322.476 4
    Lo Low (pH 4.5-6) 4.14 12.13 -120.85 3 3 2 26 323.484 4

    Analogs

    40164019
    40164019
    40164021
    40164021

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    And 17 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 744 0.48 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 2960 0.43 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 7660 0.40 Binding ≤ 10μM
    NMD3A-6-E Glutamate [NMDA] Receptor Subunit 3A (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    NMD3B-6-E Glutamate [NMDA] Receptor Subunit 3B (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    NMDE1-5-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    NMDE2-5-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    NMDE4-6-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    NMDZ1-6-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
    OPRD-3-E Delta Opioid Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 3950 0.42 Binding ≤ 10μM
    OPRK-2-E Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 3950 0.42 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3950 0.42 Binding ≤ 10μM
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 89 0.55 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 9210 0.39 Functional ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 2000 0.44 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 70 0.56 Binding ≤ 10μM
    Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 9120 0.39 Binding ≤ 10μM
    Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 6900 0.40 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) 3.75 8.4 -25.53 4 3 1 50 240.33 4

    Analogs

    14551
    14551

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    And 18 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 125 0.40 Binding ≤ 10μM
    NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 55 0.42 Functional ≤ 10μM
    Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 10 0.47 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 843 0.35 Binding ≤ 10μM
    Z104297-1-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other Other 190 0.39 Functional ≤ 10μM
    Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 55 0.42 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 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) 3.58 7.74 -38.94 3 3 1 45 326.46 5

    Analogs

    13512582
    13512582
    13512584
    13512584
    43573951
    43573951
    43573952
    43573952

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 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) 5.17 9.94 -2.84 0 2 0 12 303.49 5

    Analogs

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 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) 5.17 9.85 -2.91 0 2 0 12 303.49 5

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), 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) 3.99 10.48 -39.39 1 3 1 17 325.476 7
    Mid Mid (pH 6-8) 3.99 10.48 -37.79 1 3 1 17 325.476 7
    Mid Mid (pH 6-8) 3.99 8.15 -5.25 0 3 0 16 324.468 7

    Analogs

    2734776
    2734776

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    And 9 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), 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) 3.91 11.82 -48.57 1 5 1 53 340.447 7
    Mid Mid (pH 6-8) 3.91 11.83 -53.24 1 5 1 53 340.447 7
    Mid Mid (pH 6-8) 3.91 9.51 -7.82 0 5 0 52 339.439 7

    Analogs

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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
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.39 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 604 0.32 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 9 0.42 Binding ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1750 0.30 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2620 0.29 Functional ≤ 10μM
    Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 38 0.38 Functional ≤ 10μM
    Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9370 0.26 Functional ≤ 10μM
    Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9970 0.26 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) 5.07 12.01 -35.57 1 3 1 17 371.589 6
    Hi High (pH 8-9.5) 5.07 9.8 -3.91 0 3 0 16 370.581 6

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 695 0.36 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6570 0.30 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 722 0.36 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 87 0.41 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 449 0.37 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.49 Functional ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.41 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 2 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) 3.99 9.29 -42.24 3 3 1 40 341.862 3
    Hi High (pH 8-9.5) 3.99 7.06 -6.67 2 3 0 39 340.854 3

    Analogs

    34826692
    34826692

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    And 20 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
    NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
    NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
    NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
    NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
    NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
    NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
    NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
    NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
    NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5070 0.37 Binding ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.38 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.37 ADME/T ≤ 10μM
    Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 590 0.44 Binding ≤ 10μM
    Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 2246 0.40 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.43 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) 3.94 8.86 -39.89 1 2 1 14 272.412 1

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.39 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 604 0.32 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 2 0.45 Binding ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1500 0.30 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2620 0.29 Functional ≤ 10μM
    Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 38 0.38 Functional ≤ 10μM
    Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9070 0.26 Functional ≤ 10μM
    Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9970 0.26 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) 5.07 12.02 -35.51 1 3 1 17 371.589 6
    Hi High (pH 8-9.5) 5.07 9.8 -3.9 0 3 0 16 370.581 6

    Analogs

    5750285
    5750285
    36464350
    36464350

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    And 27 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.28 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
    5HT1E-1-E Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
    5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.34 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
    5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
    5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 27 0.41 Binding ≤ 10μM
    5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.28 Binding ≤ 10μM
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 263 0.35 Binding ≤ 10μM
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 6120 0.28 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 4670 0.29 Binding ≤ 10μM
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.42 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9600 0.27 Binding ≤ 10μM
    AP2S1-1-E AP-2 Complex Subunit Sigma (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
    DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.36 Binding ≤ 10μM
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 730 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7520 0.28 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5300 0.28 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5687 0.28 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.34 Functional ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.41 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1 0.48 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 70 0.39 Binding ≤ 10μM
    Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 7466 0.28 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 9 0.43 Binding ≤ 10μM
    Z103204-1-O A427 (cluster #1 Of 4), Other Other 10000 0.27 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.30 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7000 0.28 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10 0.43 Functional ≤ 10μM
    Z80091-1-O CHO-hD3 (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
    Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 100 0.38 Binding ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 100 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) 4.30 10.74 -49.71 2 3 1 42 376.879 6

    Analogs

    1699600
    1699600
    2015833
    2015833

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
    NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
    NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
    NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.49 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 75 0.47 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 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) 4.59 0.88 -38.19 2 2 1 24 286.439 2

    Analogs

    19900022
    19900022
    19900028
    19900028
    19900134
    19900134
    19900136
    19900136

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    Vendors

    And 10 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.60 Binding ≤ 10μM
    SGMR1-6-E Sigma Opioid Receptor (cluster #6 Of 6), 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) 4.05 8.18 -31.79 1 2 1 8 251.438 2
    Hi High (pH 8-9.5) 4.05 5.94 -0.66 0 2 0 6 250.43 2

    Analogs

    37038920
    37038920
    37038921
    37038921
    37038922
    37038922
    37038923
    37038923
    37038996
    37038996

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    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.46 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.75 7.37 -6.49 0 3 0 24 278.44 2
    Mid Mid (pH 6-8) 3.75 9.6 -44.81 1 3 1 25 279.448 2

    Analogs

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
    Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 1400 0.30 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) 6.63 15.09 -35.57 1 2 1 14 370.601 6

    Analogs

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
    Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 1400 0.30 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) 6.63 15.08 -35.75 1 2 1 14 370.601 6

    Analogs

    596
    596

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 225 0.44 Binding ≤ 10μM
    ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 525 0.42 Binding ≤ 10μM
    NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
    NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
    NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
    NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 651 0.41 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 651 0.41 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 860 0.40 Binding ≤ 10μM
    Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 4190 0.36 Binding ≤ 10μM
    Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 87 0.47 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) 4.59 0.88 -37.21 2 2 1 24 286.439 2

    Analogs

    3995923
    3995923

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 320 0.36 Binding ≤ 10μM
    5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 340 0.36 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
    5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
    5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 490 0.35 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 112 0.39 Functional ≤ 10μM
    DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 3346 0.31 Binding ≤ 10μM
    DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 8400 0.28 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 96 0.39 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 230 0.37 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 520 0.35 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 570 0.35 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 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) 2.69 -1.92 -45.78 2 5 1 53 349.405 6

    Analogs

    13635
    13635

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 210 0.37 Binding ≤ 10μM
    5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 320 0.36 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
    5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
    5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 64 0.40 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 112 0.39 Functional ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 230 0.37 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1235 0.33 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 520 0.35 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 610 0.35 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
    DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 8400 0.28 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) 2.69 9.96 -46.56 2 5 1 54 349.405 6
    Mid Mid (pH 6-8) 2.69 7.76 -7.98 1 5 0 52 348.397 6

    Analogs

    34627526
    34627526

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    Vendors

    And 6 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 595 0.62 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 89 0.71 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 194 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) 3.06 9.12 -34.28 1 1 1 4 190.31 3

    Parameters Provided:

    annotation.name = SGMR1_CAVPO
    anotation.type = B10
    page.format = summary
    page.num = 1
    filter.purchasability = purchasable
    

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SGMR1\\_CAVPO' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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    line: 245