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

    Analogs

    1699600
    1699600
    2015833
    2015833

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pentazocine Pentazocine

    Find On: PubMed — Wikipedia — Google

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-CHLOROPHENYL)-1,2,3,6-TETRAHYDROPYRIDINE HYDROCHLORIDE 4-(4-CHLOROPHENYL)-1,2,3,6-TETRA…

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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 50 0.79 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) 2.41 -0.66 -43.34 2 1 1 17 194.685 1 ↓

    Analogs

    120294
    120294
    2046798
    2046798

    Draw Identity 99% 90% 80% 70%

    Popular Name: Progesterone Progesterone

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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

    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 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

    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 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: 1-phenyl-4-(3-phenylpropyl)piperazine 1-phenyl-4-(3-phenylpropyl)piper…

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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
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.25 11.93 -41.12 1 2 1 8 281.423 5 ↓
    Mid Mid (pH 6-8) 4.25 9.72 -4.01 0 2 0 6 280.415 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-N-cinnamyl-piperidin-4-amine 1-benzyl-N-cinnamyl-piperidin-4-…

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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 4600 0.32 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4600 0.32 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4600 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 16 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) 4.27 11.11 -38.4 2 2 1 16 307.461 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-phenethyl-4-[3-(trifluoromethyl)phenyl]-piperazine 1-phenethyl-4-[3-(trifluoromethy…

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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 8 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) 4.61 1.83 -44.73 1 2 1 7 335.393 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-chlorophenyl)-4-phenethyl-piperazine 1-(3-chlorophenyl)-4-phenethyl-p…

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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 11 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) 4.39 -0.38 -43.04 1 2 1 7 301.841 4 ↓

    Analogs

    14551
    14551

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ifenprodil Ifenprodil

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    And 17 More

    Activity (Go SEA)

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2alpha,6alpha,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-alpha-dimethyl-, hydrochloride; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-, (2-alpha (2alpha,6alpha,11R*)-1,2,3,4,5,6…

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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 449 0.56 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 113 0.61 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.64 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6750 0.45 Binding ≤ 10μM
    Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 197 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) 2.67 -1.94 -42.49 3 2 1 36 218.32 0 ↓

    Analogs

    34959580
    34959580
    36723698
    36723698
    38419111
    38419111

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)piperazine 1-(4-chlorophenyl)piperazine

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    And 81 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
    5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
    5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
    5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
    5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2160 0.61 Binding ≤ 10μM
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 1150 0.64 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.01 -3.15 -43.47 2 2 1 20 197.689 1 ↓

    Analogs

    41681645
    41681645

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-phenyl-4-propylpiperazine 1-phenyl-4-propylpiperazine

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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
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 74 0.67 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.81 -0.56 -35.48 1 2 1 7 205.325 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-N-(3-phenylprop-2-ynyl)piperidin-4-amine 1-benzyl-N-(3-phenylprop-2-ynyl)…

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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 3300 0.33 Binding ≤ 10μM
    5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.33 Binding ≤ 10μM
    5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3300 0.33 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.74 11.41 -40.16 2 2 1 16 305.445 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-propenamide, 3-phenyl-N-[1-(phenylmethyl)-4-piperidinyl]- 2-propenamide, 3-phenyl-N-[1-(ph…

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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
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.46 Binding ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 4700 0.31 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) 3.59 0.15 -44 2 3 1 33 321.444 5 ↓

    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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    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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    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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    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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    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: methylBLAH methylBLAH

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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 2650 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.74 -0.34 -36.68 2 2 1 20 213.304 0 ↓

    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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    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…

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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 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

    8466459
    8466459
    32219208
    32219208
    32219209
    32219209

    Draw Identity 99% 90% 80% 70%

    Popular Name: Methamphetamine Methamphetamine

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    And 5 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 8320 0.65 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.23 0.61 -34.22 2 1 1 17 150.245 3 ↓

    Analogs

    26028676
    26028676
    37000296
    37000296
    37000297
    37000297
    37000298
    37000298
    37000299
    37000299

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzeneethanamine, N-(cyclopropylmethyl)-a-methyl- benzeneethanamine, N-(cyclopropy…

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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 664 0.62 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 8.22 -34.17 2 1 1 17 190.31 5 ↓

    Analogs

    37000296
    37000296
    37000297
    37000297
    37000298
    37000298
    37000299
    37000299
    37000561
    37000561

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzeneethanamine, N-(cyclopropylmethyl)-a-methyl- benzeneethanamine, N-(cyclopropy…

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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 664 0.62 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 8.33 -33.99 2 1 1 17 190.31 5 ↓

    Analogs

    32166581
    32166581

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,6,7,8-tetrahydroisoquinoline 5,6,7,8-tetrahydroisoquinoline

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    And 14 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 56 1.02 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) 1.88 5.21 -3.79 0 1 0 13 133.194 0 ↓
    Lo Low (pH 4.5-6) 1.88 5.49 -29.3 1 1 1 14 134.202 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hydantoin Hydantoin

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    And 29 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-5-E Sigma Opioid Receptor (cluster #5 Of 6), Eukaryotic Eukaryotes 62 1.44 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) -1.07 -3.25 -9.69 2 4 0 58 100.077 0 ↓
    Hi High (pH 8-9.5) -0.88 -5.88 -40.32 1 4 -1 65 99.069 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(dipropylamino)-1-phenyl-propan-1-one 3-(dipropylamino)-1-phenyl-propa…

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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 1250 0.49 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) 3.52 9.66 -39.97 1 2 1 22 234.363 8 ↓

    Analogs

    3995923
    3995923

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-187505 LS-187505

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    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

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    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

    42894891
    42894891
    44676621
    44676621
    44676622
    44676622
    44676623
    44676623
    44676624
    44676624

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-N-(2-phenoxyethyl)-1-phenyl-propan-2-amine (2R)-N-(2-phenoxyethyl)-1-phenyl…

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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 32 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) 3.91 9.34 -37.46 2 2 1 26 256.369 7 ↓

    Analogs

    42894891
    42894891
    44676621
    44676621
    44676622
    44676622
    44676623
    44676623
    44676624
    44676624

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-N-(2-phenoxyethyl)-1-phenyl-propan-2-amine (2S)-N-(2-phenoxyethyl)-1-phenyl…

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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 32 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) 3.91 9.27 -36.9 2 2 1 26 256.369 7 ↓
    Hi High (pH 8-9.5) 3.91 8.04 -4.35 1 2 0 21 255.361 7 ↓

    Analogs

    16479293
    16479293

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-phenyl-N-(3-phenylprop-2-ynyl)propan-2-amine (2R)-1-phenyl-N-(3-phenylprop-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 97 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) 4.06 11.16 -38.02 2 1 1 17 250.365 4 ↓

    Analogs

    16479293
    16479293

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-phenyl-N-(3-phenylprop-2-ynyl)propan-2-amine (2S)-1-phenyl-N-(3-phenylprop-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 97 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) 4.06 11.09 -39.15 2 1 1 17 250.365 4 ↓
    Hi High (pH 8-9.5) 4.06 9.88 -4.92 1 1 0 12 249.357 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(diethylamino)-1-phenylpropan-1-one 3-(diethylamino)-1-phenylpropan-…

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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
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1250 0.55 Binding ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 2600 0.52 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) 2.51 2.63 -38.16 1 2 1 21 206.309 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…

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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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    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%

    Popular Name: 1'-Benzylspiro[isochroman-1,4'-piperidine] 1'-Benzylspiro[isochroman-1,4'-p…

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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
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 100 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) 3.77 11.03 -38.67 1 2 1 14 294.418 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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 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

    20225
    20225
    3874475
    3874475
    3874476
    3874476
    3982220
    3982220
    5764759
    5764759

    Draw Identity 99% 90% 80% 70%

    Popular Name: Naltrexone Hydrochloride Naltrexone Hydrochloride

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    And 23 More

    Activity (Go SEA)

    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 95 0.39 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 22 0.43 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.46 Functional ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Functional ≤ 10μM
    OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 50 0.41 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.35 4.74 -58.23 3 5 1 71 342.415 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-[2-(3,4-dichlorophenyl)ethyl]-N,N'-dimethyl-ethane-1,2-diamine N'-[2-(3,4-dichlorophenyl)ethyl]…

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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 6 0.72 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) 3.22 5.78 -40.16 2 2 1 20 262.204 6 ↓
    Hi High (pH 8-9.5) 3.22 4.33 -3.11 1 2 0 15 261.196 6 ↓
    Hi High (pH 8-9.5) 3.22 6.64 -42.61 2 2 1 16 262.204 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(benzhydryloxy)ethyl]piperazine 1-[2-(benzhydryloxy)ethyl]pipera…

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    Vendors

    And 19 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 124 0.44 Binding ≤ 10μM
    SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 9570 0.32 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1480 0.37 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.80 7.68 -38.71 2 3 1 29 297.422 6 ↓
    Lo Low (pH 4.5-6) 2.80 10.02 -113.6 3 3 2 30 298.43 6 ↓
    Lo Low (pH 4.5-6) 2.80 8.66 -33.13 2 3 1 26 297.422 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BD 1047 DIHYDROBROMIDE BD 1047 DIHYDROBROMIDE

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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
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.74 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) 3.46 7.83 -36.48 1 2 1 8 276.231 6 ↓
    Hi High (pH 8-9.5) 3.46 5.35 -3.12 0 2 0 6 275.223 6 ↓
    Mid Mid (pH 6-8) 3.46 7.65 -42.85 1 2 1 8 276.231 6 ↓

    Analogs

    45691614
    45691614
    45691617
    45691617

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,5-Dimethyl-1-(3-phenylpropyl)piperazine 2,5-Dimethyl-1-(3-phenylpropyl)p…

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    Vendors

    And 2 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 9 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) 2.97 6.32 -37.8 2 2 1 20 233.379 4 ↓

    Analogs

    37049288
    37049288
    39247146
    39247146

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-phenylpropyl)piperazine 1-(3-phenylpropyl)piperazine

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    Vendors

    And 23 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 361 0.60 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 109 0.65 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.96 5.24 -37.93 2 2 1 20 205.325 4 ↓
    Hi High (pH 8-9.5) 1.96 3.89 -2.83 1 2 0 15 204.317 4 ↓
    Lo Low (pH 4.5-6) 1.96 7.5 -114.19 3 2 2 21 206.333 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Iloperidone Iloperidone

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    Vendors

    And 20 More

    Activity (Go SEA)

    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 210 0.30 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 750 0.28 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 64 0.32 Binding ≤ 10μM
    DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 110 0.31 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) 3.95 3.39 -62.26 1 6 1 66 427.496 8 ↓

    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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    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 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

    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…

    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 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: Trifluperidol Trifluperidol

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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 165 0.33 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 170 0.33 ADME/T ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 0 0.00 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.27 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) 4.49 11.21 -50.76 2 3 1 42 410.431 7 ↓

    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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    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 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 ↓

    Parameters Provided:

    annotation.name = SGMR1_HUMAN
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\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=SGMR1_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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