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

    Analogs

    34932708
    34932708

    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
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 52 0.36 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2407 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) 5.52 11.55 -8.54 1 4 0 36 377.532 4 ↓
    Mid Mid (pH 6-8) 5.52 13.13 -42.47 2 4 1 37 378.54 4 ↓

    Analogs

    39967475
    39967475
    39967476
    39967476
    4324373
    4324373

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-(diphenylmethyl)piperazinyl)-N-butylformamide (4-(diphenylmethyl)piperazinyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 239 0.36 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2833 0.30 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.05 10.38 -8.44 1 4 0 36 351.494 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-benzhydryl-N-cyclohexyl-piperazine-1-carbothioamide 4-benzhydryl-N-cyclohexyl-pipera…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 106 0.35 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1866 0.29 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.51 13.66 -12.31 1 3 0 19 393.6 6 ↓

    Analogs

    40037800
    40037800

    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
    CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 164 0.35 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3050 0.29 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.02 12.14 -7.73 0 3 0 24 362.517 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MK-5596 MK-5596

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
    NR1I2-1-E Pregnane X Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.32 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.20 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.21 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.28 10.22 -11.61 2 6 0 80 541.866 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Rimonabant Rimonabant

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 514 0.29 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4800 0.25 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8990 0.24 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.39 ADME/T ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2 0.41 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.22 12.29 -7.95 1 5 0 50 463.796 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH 011 JWH 011

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 33 0.36 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 81 0.34 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 33 0.36 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 81 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) 7.80 16.62 -11.55 0 2 0 22 383.535 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH 011 JWH 011

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 33 0.36 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 72 0.34 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 33 0.36 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 72 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) 7.80 16.62 -11.54 0 2 0 22 383.535 7 ↓

    Analogs

    13559250
    13559250

    Draw Identity 99% 90% 80% 70%

    Popular Name: SLV 319 SLV 319

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7943 0.22 Binding ≤ 10μM
    CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.34 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) 5.74 12.98 -20.52 1 6 0 74 487.412 6 ↓
    Ref Reference (pH 7) 5.74 13.18 -11.82 1 6 0 74 487.412 6 ↓

    Analogs

    3964747
    3964747

    Draw Identity 99% 90% 80% 70%

    Popular Name: (R)-(+)-SLV 319 (R)-(+)-SLV 319

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.35 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 894 0.26 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7943 0.22 Binding ≤ 10μM
    CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.34 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) 5.74 12.99 -20.16 1 6 0 74 487.412 6 ↓
    Ref Reference (pH 7) 5.74 13.19 -11.85 1 6 0 74 487.412 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (NZ)-N-[3-(2-methoxyethyl)-4,5-dimethyl-thiazol-2-ylidene]-2,2,3,3-tetramethyl-cyclopropanecarboxami (NZ)-N-[3-(2-methoxyethyl)-4,5-d…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 270 0.44 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.60 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) 3.59 6.91 -9.25 0 4 0 44 310.463 4 ↓
    Ref Reference (pH 7) 3.59 7.8 -12.22 0 4 0 44 310.463 4 ↓

    Analogs

    13463776
    13463776

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3,4-dichlorophenyl)(4-(3-chloro-5-(trifluoromethyl)(2-pyridyl))(1,4-diazaperhydroepinyl))formamide N-(3,4-dichlorophenyl)(4-(3-chlo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 154 0.33 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.44 11.54 -10.05 1 5 0 48 467.706 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone (6-Iodo-2-methyl-1-(2-morpholino…

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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
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 840 0.29 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 77 0.34 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 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) 4.82 9.95 -9.6 0 5 0 44 504.368 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH-208 JWH-208

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 179 0.39 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 570 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.87 14.41 -14.59 0 2 0 22 319.448 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone 2-(2-Methoxyphenyl)-1-(1-pentyl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 11 0.45 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 33 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) 5.43 13.13 -15.54 0 3 0 31 335.447 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH-206 JWH-206

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 389 0.37 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 499 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) 6.10 14.26 -14.7 0 2 0 22 339.866 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH-237 JWH-237

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 38 0.43 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 106 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) 6.08 14.25 -14.8 0 2 0 22 339.866 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH 201 JWH 201

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1064 0.33 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 445 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.48 13.06 -16.17 0 3 0 31 335.447 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH 203 JWH 203

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 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) 6.06 14.17 -14.03 0 2 0 22 339.866 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: GP 1A GP 1A

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 363 0.30 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.66 12.51 -10.06 1 5 0 50 441.362 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-(2-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone (5-(2-Fluorophenyl)-1-pentyl-1H-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 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) 7.20 16.42 -12.16 0 2 0 22 385.482 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-(3-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone (5-(3-Fluorophenyl)-1-pentyl-1H-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 16 0.38 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 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) 7.22 16.31 -10.67 0 2 0 22 385.482 7 ↓

    Analogs

    34326985
    34326985
    34326988
    34326988
    34326990
    34326990

    Draw Identity 99% 90% 80% 70%

    Popular Name: MK 0364 MK 0364

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 290 0.25 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.34 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.35 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.35 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.52 14.96 -18.07 1 5 0 75 515.963 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: GW 842166X GW 842166X

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 91 0.34 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) 4.67 -1.01 -12.65 2 6 0 76 449.26 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CB-25 CB-25

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 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) 7.36 11.96 -10.7 2 4 0 59 403.607 17 ↓

    Analogs

    9673166
    9673166
    9673167
    9673167
    9673120
    9673120
    9673121
    9673121

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-N-phenethyl-benzofuran-2-carboxamide 5-[(3,5-dimethyl-1-piperidyl)sul…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 198 0.29 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.23 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) 4.79 9.64 -11.56 1 6 0 80 454.592 6 ↓

    Analogs

    9673167
    9673167
    9673120
    9673120
    9673121
    9673121
    9673165
    9673165

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-N-phenethyl-benzofuran-2-carboxamide 5-[(3,5-dimethyl-1-piperidyl)sul…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 198 0.29 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.23 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) 4.79 9.62 -11.54 1 6 0 80 454.592 6 ↓

    Analogs

    9673120
    9673120
    9673121
    9673121
    9673165
    9673165

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-N-phenethyl-benzofuran-2-carboxamide 5-[(3,5-dimethyl-1-piperidyl)sul…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 198 0.29 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.23 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) 4.79 9.62 -11.63 1 6 0 80 454.592 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-adamantylmethyl)-4-methyl-3-morpholinosulfonyl-benzamide N-(1-adamantylmethyl)-4-methyl-3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 91 0.33 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 25 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) 3.60 6.71 -16.11 1 6 0 76 432.586 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-adamantyl)-4-methyl-3-morpholinosulfonyl-benzamide N-(1-adamantyl)-4-methyl-3-morph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 570 0.30 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 48 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) 3.59 5.8 -16.89 1 6 0 76 418.559 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1-(2-Morpholinoethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone (1-(2-Morpholinoethyl)-1H-indol-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 955 0.32 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 811 0.33 Functional ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.55 9.76 -11.99 0 4 0 34 354.494 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone (1-((Tetrahydro-2H-pyran-4-yl)me…

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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
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 12 0.44 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.47 Functional ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 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) 4.43 11.92 -11.91 0 3 0 31 339.479 4 ↓

    Analogs

    9673158
    9673158
    20115789
    20115789
    3048065
    3048065

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-N,3-dimethyl-benzofuran-2-carboxamide N-benzyl-5-[(3,5-dimethyl-1-pipe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 59 0.32 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.23 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) 4.63 11.06 -11.93 0 6 0 71 454.592 5 ↓

    Analogs

    20115789
    20115789
    9673157
    9673157

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-N,3-dimethyl-benzofuran-2-carboxamide N-benzyl-5-[(3,5-dimethyl-1-pipe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 59 0.32 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.23 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) 4.63 11.08 -11.95 0 6 0 71 454.592 5 ↓

    Analogs

    9673157
    9673157

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-5-[[(3R,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-N,3-dimethyl-benzofuran-2-carboxamide N-benzyl-5-[[(3R,5R)-3,5-dimethy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 59 0.32 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.23 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) 4.63 11.05 -12.04 0 6 0 71 454.592 5 ↓

    Analogs

    9673170
    9673170
    9673171
    9673171
    9673186
    9673186
    9673187
    9673187
    9673122
    9673122

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-carboxamide N-benzyl-5-[(3,5-dimethyl-1-pipe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 77 0.32 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.23 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) 4.38 8.86 -10.19 1 6 0 80 440.565 5 ↓

    Analogs

    9673171
    9673171
    9673186
    9673186
    9673187
    9673187
    9673188
    9673188
    8591690
    8591690

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-carboxamide N-benzyl-5-[(3,5-dimethyl-1-pipe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 77 0.32 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.23 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) 4.38 8.84 -10.2 1 6 0 80 440.565 5 ↓

    Analogs

    9673186
    9673186
    9673187
    9673187
    9673188
    9673188
    8591690
    8591690

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-carboxamide N-benzyl-5-[(3,5-dimethyl-1-pipe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 77 0.32 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6600 0.23 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) 4.38 8.84 -10.29 1 6 0 80 440.565 5 ↓

    Analogs

    9673160
    9673160
    9673161
    9673161
    2459682
    2459682
    2459684
    2459684

    Draw Identity 99% 90% 80% 70%

    Popular Name: azepan-1-yl-[5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-yl]-methanone azepan-1-yl-[5-[(3,5-dimethyl-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 193 0.31 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4900 0.25 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) 4.64 10.16 -10.7 0 6 0 71 432.586 3 ↓

    Analogs

    9673161
    9673161
    9673159
    9673159

    Draw Identity 99% 90% 80% 70%

    Popular Name: azepan-1-yl-[5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-yl]-methanone azepan-1-yl-[5-[(3,5-dimethyl-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 193 0.31 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4900 0.25 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) 4.64 10.14 -10.68 0 6 0 71 432.586 3 ↓

    Analogs

    9673159
    9673159

    Draw Identity 99% 90% 80% 70%

    Popular Name: azepan-1-yl-[5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-yl]-methanone azepan-1-yl-[5-[(3,5-dimethyl-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 193 0.31 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4900 0.25 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) 4.64 10.13 -10.75 0 6 0 71 432.586 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: AM251 AM251

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2290 0.26 Binding ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 1 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.62 -2.04 -7.69 1 5 0 50 555.247 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH 007 JWH 007

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10 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) 6.94 15.64 -11.47 0 2 0 22 355.481 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH-015 JWH-015

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 383 0.36 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.42 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 634 0.35 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.28 Functional ≤ 10μM
    Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 9600 0.28 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) 5.87 14.08 -11.57 0 2 0 22 327.427 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH-251 JWH-251

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 29 0.44 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 146 0.40 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 29 0.44 Functional ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.47 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.83 14.31 -14.49 0 2 0 22 319.448 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(1-Pentyl-1H-indol-3-yl)-2-phenylethanone 1-(1-Pentyl-1H-indol-3-yl)-2-phe…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 90 0.43 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 159 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) 5.43 13.74 -14.49 0 2 0 22 305.421 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-(4-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone (5-(4-Fluorophenyl)-1-pentyl-1H-…

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    Vendors

    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 41 0.36 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 33 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) 7.24 16.31 -9.55 0 2 0 22 385.482 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: JWH-147 JWH-147

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 11 0.38 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 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) 7.58 17.02 -9.71 0 2 0 22 381.519 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: NESS0327 NESS0327

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 21 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) 5.68 -1.9 -7.86 1 5 0 50 489.834 3 ↓

    Analogs

    36294905
    36294905
    3952700
    3952700

    Draw Identity 99% 90% 80% 70%

    Popular Name: SR144528 SR144528

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 70 0.29 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.36 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.26 15.52 -8.72 1 4 0 47 476.064 5 ↓

    Parameters Provided:

    target.name = CNR2-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CNR2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=CNR2-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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