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

    Analogs

    4257980
    4257980

    Draw Identity 99% 90% 80% 70%

    Popular Name: Reduced haloperidol Reduced haloperidol

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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

    Draw Identity 99% 90% 80% 70%

    Popular Name: Reduced haloperidol Reduced haloperidol

    Find On: PubMed — Wikipedia — Google

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-(methyl-(2-pyrrolidin-1-ylethyl)amino)ethyl]aniline 2-[2-(methyl-(2-pyrrolidin-1-yle…

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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 291 0.51 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 640 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.01 5.94 -35.33 3 3 1 34 248.394 6 ↓
    Mid Mid (pH 6-8) 2.01 5.8 -40.53 3 3 1 34 248.394 6 ↓
    Mid Mid (pH 6-8) 2.01 8.33 -115.71 4 3 2 35 249.402 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-methoxyphenyl)-N-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide 2-(3-methoxyphenyl)-N-methyl-N-(…

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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 3100 0.39 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1110 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) 1.93 1.25 -39.56 1 4 1 33 277.388 6 ↓

    Analogs

    43495289
    43495289
    55668318
    55668318

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-methoxyphenyl)-N-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide 2-(2-methoxyphenyl)-N-methyl-N-(…

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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 5460 0.37 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 3170 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) 1.91 1.33 -38.8 1 4 1 33 277.388 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[2-(methyl-(2-pyrrolidin-1-ylethyl)amino)ethyl]aniline 3-[2-(methyl-(2-pyrrolidin-1-yle…

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    Activity (Go SEA)

    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 579 0.49 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 2240 0.44 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.63 5.84 -34.77 3 3 1 34 248.394 6 ↓
    Mid Mid (pH 6-8) 1.63 5.71 -38.45 3 3 1 34 248.394 6 ↓
    Mid Mid (pH 6-8) 1.63 8.23 -112.9 4 3 2 35 249.402 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-methoxyphenyl)-N-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide 2-(4-methoxyphenyl)-N-methyl-N-(…

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    Vendors

    Activity (Go SEA)

    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 2220 0.40 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1220 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) 1.96 1.25 -40.51 1 4 1 33 277.388 6 ↓

    Analogs

    44679513
    44679513

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-(methyl-(2-pyrrolidin-1-ylethyl)amino)ethyl]aniline 4-[2-(methyl-(2-pyrrolidin-1-yle…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    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 276 0.51 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 974 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) 1.66 5.85 -34.4 3 3 1 34 248.394 6 ↓
    Mid Mid (pH 6-8) 1.66 5.72 -37.39 3 3 1 34 248.394 6 ↓
    Mid Mid (pH 6-8) 1.66 8.24 -111.52 4 3 2 35 249.402 6 ↓

    Analogs

    3995923
    3995923

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-187505 LS-187505

    Find On: PubMed — Wikipedia — Google

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-187505 LS-187505

    Find On: PubMed — Wikipedia — Google

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-4-piperidyl)-2-(2-naphthyl)acetamide N-(1-benzyl-4-piperidyl)-2-(2-na…

    Find On: PubMed — Wikipedia — Google

    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 62 0.37 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 112 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) 4.22 12.71 -46.64 2 3 1 34 359.493 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 23 0.40 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 25 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) 4.42 -1.29 -46.13 3 4 1 45 360.481 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 9 More

    Activity (Go SEA)

    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 4 0.53 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 393 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) 2.94 -0.92 -45.43 2 3 1 33 315.462 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-phenethyl-4-(2-pyridyl)piperazine 1-phenethyl-4-(2-pyridyl)piperazine

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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 326 0.45 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 119 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.84 7.34 -31.27 1 3 1 21 268.384 4 ↓
    Hi High (pH 8-9.5) 2.84 7.06 -5.72 0 3 0 19 267.376 4 ↓
    Mid Mid (pH 6-8) 2.84 9.44 -41.22 1 3 1 21 268.384 4 ↓

    Analogs

    37049288
    37049288

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[4-(3-phenylpropyl)piperazin-1-yl]butan-1-amine 4-[4-(3-phenylpropyl)piperazin-1…

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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 177 0.47 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 999 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) 1.90 7.03 -89.51 4 3 2 35 277.456 8 ↓
    Hi High (pH 8-9.5) 1.90 4.77 -44.22 3 3 1 34 276.448 8 ↓

    Analogs

    16603496
    16603496
    41396573
    41396573
    41398809
    41398809
    670778
    670778

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-methoxyphenyl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone 2-(4-methoxyphenyl)-1-[4-[2-(4-m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 744 0.32 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.28 8.2 -13.32 0 5 0 42 368.477 7 ↓

    Analogs

    41362860
    41362860
    41362862
    41362862
    41362863
    41362863

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-methyl-1-phenethyl-piperidine (3R)-3-methyl-1-phenethyl-piperi…

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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 4 0.78 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 84 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) 3.30 9.66 -34.87 1 1 1 4 204.337 3 ↓

    Analogs

    41362860
    41362860
    41362862
    41362862
    41362863
    41362863

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-methyl-1-phenethyl-piperidine (3S)-3-methyl-1-phenethyl-piperi…

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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 4 0.78 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 84 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) 3.30 9.75 -34.81 1 1 1 4 204.337 3 ↓

    Analogs

    25902
    25902

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-phenylpropyl)-4-(2-pyridyl)piperazine 1-(3-phenylpropyl)-4-(2-pyridyl)…

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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 83 0.47 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), 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) 3.35 8.12 -30.91 1 3 1 21 282.411 5 ↓
    Hi High (pH 8-9.5) 3.35 7.84 -5.89 0 3 0 19 281.403 5 ↓
    Mid Mid (pH 6-8) 3.35 10.22 -40.41 1 3 1 21 282.411 5 ↓

    Analogs

    32114751
    32114751

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline 2-(3-phenylpropyl)-3,4-dihydro-1…

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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 14 0.58 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 14 0.58 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.06 11.96 -39.62 1 1 1 4 252.381 4 ↓

    Analogs

    31945869
    31945869
    31945870
    31945870
    32130405
    32130405
    36677394
    36677394
    36677395
    36677395

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenethyl-1,2,3,4-tetrahydroisoquinolin-2-ium 2-phenethyl-1,2,3,4-tetrahydrois…

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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 6 0.64 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 57 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) 3.54 1.79 -39.68 1 1 1 4 238.354 3 ↓

    Analogs

    37049288
    37049288
    39247146
    39247146

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(3-phenylpropyl)piperazin-1-yl]ethanamine 2-[4-(3-phenylpropyl)piperazin-1…

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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 0.66 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 188 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.36 5.52 -96.69 4 3 2 35 249.402 6 ↓
    Mid Mid (pH 6-8) 1.36 3.2 -44.81 3 3 1 34 248.394 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(3-bromophenyl)methyl]-N-methyl-2-pyrrolidin-1-yl-ethanamine N-[(3-bromophenyl)methyl]-N-meth…

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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 9 0.66 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 220 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) 2.96 10.11 -114.47 2 2 2 9 299.256 5 ↓
    Hi High (pH 8-9.5) 2.96 7.67 -37.93 1 2 1 8 298.248 5 ↓
    Mid Mid (pH 6-8) 2.96 7.76 -35.17 1 2 1 8 298.248 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(4-iodophenyl)methyl]-N-methyl-2-pyrrolidin-1-yl-ethanamine N-[(4-iodophenyl)methyl]-N-methy…

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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 0.72 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 25 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.26 10.58 -116.88 2 2 2 9 346.256 5 ↓
    Hi High (pH 8-9.5) 3.26 8.14 -39.39 1 2 1 8 345.248 5 ↓
    Mid Mid (pH 6-8) 3.26 8.25 -35.58 1 2 1 8 345.248 5 ↓

    Analogs

    39318905
    39318905

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-4-[(4-chlorophenyl)methyl]piperazine 1-benzyl-4-[(4-chlorophenyl)meth…

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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 0.60 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 187 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) 3.71 9.84 -40.59 1 2 1 8 301.841 4 ↓
    Mid Mid (pH 6-8) 3.71 9.91 -38.81 1 2 1 8 301.841 4 ↓
    Mid Mid (pH 6-8) 3.71 7.53 -3.2 0 2 0 6 300.833 4 ↓

    Analogs

    41352560
    41352560
    41352581
    41352581
    41413844
    41413844

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,4-dibenzylpiperazine 1,4-dibenzylpiperazine

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    And 12 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1274 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) 3.03 9.32 -35.87 1 2 1 8 267.396 4 ↓
    Mid Mid (pH 6-8) 3.03 7.01 -3.2 0 2 0 6 266.388 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-4-[(3,4-dichlorophenyl)methyl]piperazine 1-benzyl-4-[(3,4-dichlorophenyl)…

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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 0.57 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 8 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.32 10.29 -44.14 1 2 1 8 336.286 4 ↓
    Mid Mid (pH 6-8) 4.32 10.36 -40.31 1 2 1 8 336.286 4 ↓
    Mid Mid (pH 6-8) 4.32 7.98 -3.96 0 2 0 6 335.278 4 ↓

    Analogs

    39318902
    39318902

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-4-[(4-methoxyphenyl)methyl]piperazine 1-benzyl-4-[(4-methoxyphenyl)met…

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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

    32121417
    32121417
    39318904
    39318904

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine 1-benzyl-4-[(3-chlorophenyl)meth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 56 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) 3.69 10.03 -39.93 1 2 1 8 301.841 4 ↓
    Mid Mid (pH 6-8) 3.69 10.03 -37.49 1 2 1 8 301.841 4 ↓
    Mid Mid (pH 6-8) 3.69 7.71 -3.58 0 2 0 6 300.833 4 ↓

    Analogs

    19933504
    19933504
    32118264
    32118264
    39318901
    39318901

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-4-[(3-methoxyphenyl)methyl]piperazine 1-benzyl-4-[(3-methoxyphenyl)met…

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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
    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 108 0.44 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.06 8.64 -36.92 1 3 1 17 297.422 5 ↓
    Mid Mid (pH 6-8) 3.06 8.7 -38.45 1 3 1 17 297.422 5 ↓
    Mid Mid (pH 6-8) 3.06 6.32 -4.8 0 3 0 16 296.414 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-187107 LS-187107

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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

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bd 1008 dihydrobromide Bd 1008 dihydrobromide

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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
    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 8 0.60 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1112 0.44 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.86 9.01 -34.95 1 2 1 8 302.269 6 ↓
    Hi High (pH 8-9.5) 3.86 6.55 -3.09 0 2 0 6 301.261 6 ↓
    Mid Mid (pH 6-8) 3.86 8.87 -43.33 1 2 1 8 302.269 6 ↓

    Analogs

    359759
    359759
    359762
    359762
    3173766
    3173766

    Draw Identity 99% 90% 80% 70%

    Popular Name: Vesamicol Vesamicol

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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

    7492050
    7492050
    21971784
    21971784

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-4-piperidyl)-2-(2,4-dichlorophenyl)-acetamide N-(1-benzyl-4-piperidyl)-2-(2,4-…

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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
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 25 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) 4.33 -0.36 -44.78 2 3 1 33 378.323 5 ↓

    Analogs

    45650983
    45650983
    45650984
    45650984

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9-[3-(cis-3,5-dimethyl-1-piperazinyl)propyl]-9h-carbazole dihydrochloride 9-[3-(cis-3,5-dimethyl-1-piperaz…

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    And 10 More

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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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3-Di-o-tolylguanidine 1,3-Di-o-tolylguanidine

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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

    Draw Identity 99% 90% 80% 70%

    Popular Name: PROADIFEN HYDROCHLORIDE PROADIFEN HYDROCHLORIDE

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    And 19 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
    SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
    SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.42 Binding ≤ 10μM
    ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.35 ADME/T ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1100 0.32 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2512 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) 5.65 14.31 -36.22 1 3 1 31 354.514 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1'-Benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine] 1'-Benzyl-3,4-dihydro-2H-spiro[n…

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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 1934 0.36 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1934 0.36 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1934 0.36 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 12 0.50 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 1000 0.38 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.33 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3700 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) 4.59 12.83 -40.43 1 1 1 4 292.446 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Vendors

    And 8 More

    Activity (Go SEA)

    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 27 0.41 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 493 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.95 10.77 -47.88 2 6 1 79 354.43 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-4-piperidyl)-2-(3-fluorophenyl)acetamide N-(1-benzyl-4-piperidyl)-2-(3-fl…

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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 2 0.51 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 153 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.18 10.53 -46.45 2 3 1 34 327.423 5 ↓

    Analogs

    26304434
    26304434

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-4-piperidyl)-2-(4-nitrophenyl)acetamide N-(1-benzyl-4-piperidyl)-2-(4-ni…

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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 18 0.42 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 105 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.00 11.13 -52.36 2 6 1 79 354.43 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzeneacetamide, 4-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]- benzeneacetamide, 4-methoxy-N-[1…

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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 66 0.40 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 483 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) 3.10 -0.02 -46.72 2 4 1 42 339.459 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-4-piperidyl)-2-(3,4-difluorophenyl)acetamide N-(1-benzyl-4-piperidyl)-2-(3,4-…

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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 3 0.48 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 54 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) 3.30 10.58 -49.18 2 3 1 34 345.413 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 8 More

    Activity (Go SEA)

    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 0.50 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 69 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.21 10.53 -46.82 2 3 1 34 327.423 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-4-piperidyl)-2-(3-methoxyphenyl)acetamide N-(1-benzyl-4-piperidyl)-2-(3-me…

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    Vendors

    Activity (Go SEA)

    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 11 0.45 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 326 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) 3.07 9.76 -46.39 2 4 1 43 339.459 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,4E,5R)-4-[(3,4-dichlorophenyl)methylene]-1-(3-hydroxyphenyl)-6-methyl-6-azabicyclo[3.3.1]nonan-3 (1R,4E,5R)-4-[(3,4-dichloropheny…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 271 0.34 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 65 0.37 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 72 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) 4.77 7.49 -7.35 1 3 0 41 402.321 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-methyl-2-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)acetamide N-methyl-2-(3-nitrophenyl)-N-(2-…

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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 1850 0.38 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 539 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) 1.84 9.52 -44.5 1 6 1 71 292.359 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-benzyl-4-piperidyl)-2-(1-naphthyl)acetamide N-(1-benzyl-4-piperidyl)-2-(1-na…

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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 5 0.43 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 39 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) 4.20 12.58 -46.79 2 3 1 34 359.493 5 ↓

    Analogs

    2596977
    2596977

    Draw Identity 99% 90% 80% 70%

    Popular Name: Azaperone Azaperone

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    And 25 More

    Activity (Go SEA)

    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 53 0.42 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 342 0.38 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 51 0.43 Binding ≤ 10μM
    DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 52 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.88 8.18 -35.73 1 4 1 38 328.411 6 ↓
    Mid Mid (pH 6-8) 2.88 10.21 -47.16 1 4 1 38 328.411 6 ↓
    Mid Mid (pH 6-8) 2.88 7.89 -11.06 0 4 0 36 327.403 6 ↓

    Analogs

    32104132
    32104132
    34627526
    34627526

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-1-phenethyl-piperidine 4-methyl-1-phenethyl-piperidine

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 180 0.63 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 21 0.72 Binding ≤ 10μM
    Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 33 0.70 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.30 9.78 -35.25 1 1 1 4 204.337 3 ↓

    Parameters Provided:

    annotation.name = Z100491
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 'Z100491' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z100491&filter.purchasability=purchasable

    Embed Link to Results

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