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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2,6-dimethylphenyl)methyl]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-amine N-[(2,6-dimethylphenyl)methyl]-2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.38 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.47 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9600 0.33 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) 3.84 9.12 -28.34 3 3 1 42 280.395 3 ↓
    Hi High (pH 8-9.5) 3.84 8.76 -6.72 2 3 0 41 279.387 3 ↓

    Analogs

    8300178
    8300178
    8300181
    8300181
    8928
    8928

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cc1c(n(c2c1cnnc2OCc3ccc(cc3)F)C[C@H]4C[C@@H]4C)C Cc1c(n(c2c1cnnc2OCc3ccc(cc3)F)C[…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.33 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.34 ADME/T ≤ 10μM
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 5100 0.30 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.30 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6000 0.29 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) 4.42 1.79 -9.04 0 4 0 39 339.414 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-2-[3-[(1R)-1-(2-pyridyl)ethyl]benzothiophen-2-yl]ethanamine N,N-dimethyl-2-[3-[(1R)-1-(2-pyr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5300 0.34 Binding ≤ 10μM
    HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.50 Binding ≤ 10μM
    HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6900 0.33 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) 4.05 10.9 -42.69 1 2 1 17 311.474 5 ↓
    Hi High (pH 8-9.5) 4.05 8.42 -6.89 0 2 0 16 310.466 5 ↓
    Lo Low (pH 4.5-6) 4.05 11.84 -92.52 2 2 2 19 312.482 5 ↓

    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: Alosetron Alosetron

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3162 0.35 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5490 0.33 Binding ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 600 0.40 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) 1.25 8.94 -44.5 2 5 1 55 295.366 2 ↓
    Ref Reference (pH 7) 1.25 8.94 -43.84 2 5 1 55 295.366 2 ↓
    Mid Mid (pH 6-8) 1.25 8.47 -18.57 1 5 0 54 294.358 2 ↓

    Analogs

    1280206
    1280206
    1319234
    1319234
    4289113
    4289113
    4521307
    4521307
    6484901
    6484901

    Draw Identity 99% 90% 80% 70%

    Popular Name: MI MI

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    And 9 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 7.17 -40.03 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 7.61 -90.06 3 4 2 48 326.44 4 ↓

    Analogs

    4289113
    4289113
    4521307
    4521307
    6484901
    6484901

    Draw Identity 99% 90% 80% 70%


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    Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 6.3 -41.9 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 6.73 -91.82 3 4 2 48 326.44 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quinidine Quinidine

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    And 75 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 7.47 -38.76 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 7.91 -89.66 3 4 2 48 326.44 4 ↓

    Analogs

    402416
    402416

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quindine Quindine

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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
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.30 Binding ≤ 10μM
    KCND2-1-E Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6490 0.30 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.30 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.32 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5600 0.31 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.47 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.32 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4 0.49 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 51 0.43 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.31 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) 3.06 6.29 -42.11 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 6.72 -92.39 3 4 2 48 326.44 4 ↓

    Analogs

    3947438
    3947438
    3947439
    3947439
    3947440
    3947440
    5223909
    5223909
    5776998
    5776998

    Draw Identity 99% 90% 80% 70%

    Popular Name: yohimbic acid yohimbic acid

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    And 17 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 19 0.43 Binding ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.29 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) 2.60 8.77 -69.14 3 5 0 81 340.423 1 ↓
    Hi High (pH 8-9.5) 2.60 6.65 -56.91 2 5 -1 79 339.415 1 ↓

    Analogs

    6000104
    6000104
    8552779
    8552779
    16525503
    16525503
    16525505
    16525505
    17014259
    17014259

    Draw Identity 99% 90% 80% 70%

    Popular Name: Yohimbic Acid (INN) Yohimbic Acid (INN)

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.29 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) 2.60 -2.48 -68.97 3 5 0 80 340.423 1 ↓

    Analogs

    3881708
    3881708

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydroxyBLAHcarboxylic hydroxyBLAHcarboxylic

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.29 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) 2.60 7.46 -60.5 3 5 0 81 340.423 1 ↓

    Analogs

    3881708
    3881708

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydroxyBLAHcarboxylic hydroxyBLAHcarboxylic

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.29 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) 2.60 7.8 -71.97 3 5 0 81 340.423 1 ↓

    Analogs

    1698429
    1698429
    3978730
    3978730

    Draw Identity 99% 90% 80% 70%

    Popular Name: Raubasine Raubasine

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    And 10 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 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

    Analogs

    1698429
    1698429
    3978730
    3978730

    Draw Identity 99% 90% 80% 70%

    Popular Name: Raubasine Raubasine

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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
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 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

    Analogs

    1698429
    1698429
    3978730
    3978730

    Draw Identity 99% 90% 80% 70%

    Popular Name: Mayumbine Mayumbine

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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
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 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

    Analogs

    1698429
    1698429
    3978730
    3978730

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ajmalicine Ajmalicine

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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
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 15 0.42 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 289 0.35 Binding ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 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

    Analogs

    5752357
    5752357
    6066964
    6066964
    6441878
    6441878
    6441950
    6441950
    6931004
    6931004

    Draw Identity 99% 90% 80% 70%

    Popular Name: serpentine serpentine

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.30 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) -0.84 1.48 -37.04 1 5 1 55 349.41 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Trifluperidol Trifluperidol

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 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

    3881680
    3881680
    4245608
    4245608
    4806203
    4806203
    5817037
    5817037
    6492943
    6492943

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cinchonidine Cinchonidine

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    Vendors

    And 34 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 9300 0.32 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) 3.03 7.02 -43.65 2 3 1 38 295.406 3 ↓
    Lo Low (pH 4.5-6) 3.03 7.46 -90.8 3 3 2 39 296.414 3 ↓

    Analogs

    3881680
    3881680
    4245608
    4245608
    4806203
    4806203
    5817037
    5817037
    6492943
    6492943

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cinchonidine Cinchonidine

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 36 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 9300 0.32 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) 3.03 7.02 -43.63 2 3 1 38 295.406 3 ↓
    Lo Low (pH 4.5-6) 3.03 7.45 -91.29 3 3 2 39 296.414 3 ↓

    Analogs

    4302838
    4302838

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine 1-[(2-ethyl-4-methyl-1H-imidazol…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 5500 0.29 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) 2.39 7.61 -31.4 2 5 1 49 354.4 5 ↓
    Hi High (pH 8-9.5) 2.39 7.33 -8.38 1 5 0 48 353.392 5 ↓
    Mid Mid (pH 6-8) 2.39 9.59 -38.63 2 5 1 49 354.4 5 ↓

    Analogs

    3881666
    3881666
    3953891
    3953891
    3977785
    3977785
    4398249
    4398249
    4535881
    4535881

    Draw Identity 99% 90% 80% 70%

    Popular Name: Yohimbine Hydrochloride Yohimbine Hydrochloride

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    Vendors

    And 33 More

    Activity (Go SEA)

    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 1622 0.31 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 95 0.38 Binding ≤ 10μM
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1057 0.32 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 966 0.32 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 289 0.35 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 49 0.39 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.39 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.39 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2430 0.30 Binding ≤ 10μM
    DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
    ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
    ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.44 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.38 ADME/T ≤ 10μM
    DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 360 0.35 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.30 Functional ≤ 10μM
    Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1100 0.32 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 505 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) 3.22 8.17 -43.2 3 5 1 67 355.458 2 ↓
    Hi High (pH 8-9.5) 3.22 6.05 -10.14 2 5 0 66 354.45 2 ↓

    Analogs

    16968659
    16968659

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6'-methoxycinchonan-9-one 6'-methoxycinchonan-9-one

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 720 0.36 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) 3.40 1.12 -47.74 1 4 1 43 323.416 4 ↓

    Analogs

    16968659
    16968659

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6'-methoxycinchonan-9-one 6'-methoxycinchonan-9-one

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 720 0.36 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) 3.40 1.13 -46.36 1 4 1 43 323.416 4 ↓

    Analogs

    16968659
    16968659

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6'-methoxycinchonan-9-one 6'-methoxycinchonan-9-one

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 720 0.36 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) 3.40 1.22 -48.24 1 4 1 43 323.416 4 ↓

    Analogs

    16968659
    16968659

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6'-methoxycinchonan-9-one 6'-methoxycinchonan-9-one

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 720 0.36 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) 3.40 1.19 -47.07 1 4 1 43 323.416 4 ↓

    Analogs

    2398189
    2398189
    4383911
    4383911
    33581693
    33581693
    33581695
    33581695
    33581697
    33581697

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide N,N-dimethyl-4-[3-(trifluorometh…

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    And 9 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.30 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) 2.94 8.64 -13.35 0 4 0 38 337.345 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DDP-733 DDP-733

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.54 Functional ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
    CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9300 0.34 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) 1.08 -2.03 -62.97 3 5 1 66 304.395 2 ↓

    Analogs

    8513642
    8513642

    Draw Identity 99% 90% 80% 70%

    Popular Name: pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-methanone pyrrolidin-1-yl-[4-[3-(trifluoro…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.28 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) 3.34 2.32 -10.95 0 4 0 38 363.383 3 ↓

    Analogs

    5733537
    5733537

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008863 DNC008863

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4630 0.34 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) 2.45 1.17 -12.84 3 6 0 100 300.266 2 ↓
    Hi High (pH 8-9.5) 2.45 2.16 -55.97 2 6 -1 103 299.258 2 ↓
    Mid Mid (pH 6-8) 2.71 1.47 -44.55 2 6 -1 103 299.258 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MK-591 MK-591

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.18 Binding ≤ 10μM
    AL5AP-1-E 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.17 Functional ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 8 0.28 Functional ≤ 10μM
    LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic Eukaryotes 8000 0.17 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.22 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.27 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5200 0.18 ADME/T ≤ 10μM
    Z102213-1-O Blood (cluster #1 Of 2), Other Other 510 0.21 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 500 0.22 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 510 0.21 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2 0.30 Functional ≤ 10μM
    Z80419-1-O RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 6 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) 8.57 1.77 -52.69 0 5 -1 67 586.177 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Quinine Quinine

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    And 101 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.31 Binding ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.36 ADME/T ≤ 10μM
    CP2DI-1-E Cytochrome P450 2D18 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.34 ADME/T ≤ 10μM
    CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.41 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 652 0.36 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 81 0.41 Functional ≤ 10μM
    Z50460-2-O Leishmania Major (cluster #2 Of 4), Other Other 9530 0.29 Functional ≤ 10μM
    Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 10000 0.29 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) 3.06 7.18 -40.05 2 4 1 47 325.432 4 ↓
    Lo Low (pH 4.5-6) 3.06 7.62 -89.58 3 4 2 48 326.44 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-(4-chlorophenyl)-2H-pyrazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone [5-(4-chlorophenyl)-2H-pyrazol-3…

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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
    NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
    NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.25 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.33 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.34 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.28 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.28 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.25 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) 3.94 9.22 -9.92 1 6 0 61 396.878 4 ↓
    Ref Reference (pH 7) 3.94 9.38 -10.69 1 6 0 61 396.878 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-aminoethyl)-3-(4-chlorophenyl)-3-hydroxy-1-isoindolinone; 5983-84-6; nsc320000 2-(2-aminoethyl)-3-(4-chlorophen…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.34 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) 1.65 4.13 -47.93 4 4 1 68 303.769 3 ↓
    Hi High (pH 8-9.5) 1.65 3.75 -13.02 3 4 0 67 302.761 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-aminoethyl)-3-(4-chlorophenyl)-3-hydroxy-1-isoindolinone; 5983-84-6; nsc320000 2-(2-aminoethyl)-3-(4-chlorophen…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.34 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) 1.65 -4.1 -48 4 4 1 68 303.769 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1-(2-chlorobenzyl)-2-methyl-5-(methylthio)-1H-indol-3-yl)ethanamine; nsc17383 2-(1-(2-chlorobenzyl)-2-methyl-5…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.33 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) 4.00 10.4 -44.97 3 2 1 33 345.919 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: diethyl-[2-[2-(4-oxo-2-phenylchromen-8-yl)acetyl]oxyethyl]azaniumchloride diethyl-[2-[2-(4-oxo-2-phenylchr…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 8700 0.25 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) 4.51 4.19 -50.95 1 5 1 60 380.464 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CCR3 Antagonist CCR3 Antagonist

    Find On: PubMed — Wikipedia — Google

    Vendors

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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 1415 0.24 Binding ≤ 10μM
    5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
    CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
    CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
    CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.33 Binding ≤ 10μM
    CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.25 Binding ≤ 10μM
    CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
    CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.21 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 611 0.26 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 611 0.26 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 718 0.25 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 2350 0.23 Binding ≤ 10μM
    CCR3-1-E C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.33 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.27 ADME/T ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 321 0.27 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) 5.40 14.84 -55.42 3 6 1 76 487.665 7 ↓

    Analogs

    34326985
    34326985
    34326988
    34326988
    34326990
    34326990

    Draw Identity 99% 90% 80% 70%

    Popular Name: MK 0364 MK 0364

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    Vendors

    And 1 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 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: Hycanthone Hycanthone

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.33 ADME/T ≤ 10μM
    Z100250-1-O Calf Thymus DNA (cluster #1 Of 2), Other Other 800 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) 4.28 6.81 -47.66 4 4 0 59 358.507 6 ↓
    Hi High (pH 8-9.5) 4.28 4.68 -8.95 3 4 0 58 357.499 6 ↓
    Hi High (pH 8-9.5) 4.09 5.99 -8.67 2 4 0 53 356.491 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Piperidinamine, 4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)- 4-Piperidinamine, 4-[(4-chloroph…

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    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
    AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
    GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 660 0.36 Binding ≤ 10μM
    KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.40 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.29 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 660 0.36 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) 3.13 7.97 -51.16 4 5 1 72 342.854 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-DIHYDRO-5-(METHYLTHIO)-N-3-PYRIDINYL-6-(TRIFLUOROMETHYL)-(1H)-INDOLE-1-CARBOXAMIDE 2,3-DIHYDRO-5-(METHYLTHIO)-N-3-P…

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    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.46 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.41 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) 3.54 8.22 -16.14 1 4 0 45 353.369 3 ↓
    Lo Low (pH 4.5-6) 3.54 8.68 -46.81 2 4 1 46 354.377 3 ↓

    Analogs

    3977898
    3977898
    3977899
    3977899
    4000060
    4000060
    4521567
    4521567
    5317082
    5317082

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hydroquinidine Hydroquinidine

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    Vendors

    And 17 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 66 0.42 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) 3.30 6.42 -41.4 2 4 1 47 327.448 4 ↓
    Lo Low (pH 4.5-6) 3.30 6.86 -91.27 3 4 2 48 328.456 4 ↓

    Analogs

    3977898
    3977898
    3977899
    3977899
    4000060
    4000060
    4521567
    4521567
    5317082
    5317082

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hydroquinidine Hydroquinidine

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 15 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 66 0.42 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) 3.30 6.42 -41.31 2 4 1 47 327.448 4 ↓
    Lo Low (pH 4.5-6) 3.30 6.85 -90.93 3 4 2 48 328.456 4 ↓

    Analogs

    22043505
    22043505

    Draw Identity 99% 90% 80% 70%

    Popular Name: CP-122721 CP-122721

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
    NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.40 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) 4.21 7.97 -38.81 3 4 1 47 381.418 7 ↓
    Hi High (pH 8-9.5) 4.21 6.65 -3.08 2 4 0 43 380.41 7 ↓
    Mid Mid (pH 6-8) 4.21 7.6 -32.81 3 4 1 47 381.418 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N/A N/A

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 9700 0.23 ADME/T ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8 0.38 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 8016 0.24 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) 0.83 -0.94 -14.43 1 8 0 95 406.442 4 ↓
    Mid Mid (pH 6-8) 0.83 -0.84 -43.75 2 8 1 96 407.45 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-chloroanilino)-N-(4-pyridylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide 2-(3-chloroanilino)-N-(4-pyridyl…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.36 Functional ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.32 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.29 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 100 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) 3.40 8.83 -13.65 2 6 0 80 407.783 6 ↓
    Lo Low (pH 4.5-6) 3.40 9.27 -51.17 3 6 1 81 408.791 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Alogliptin Alogliptin

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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
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 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) 0.25 6.96 -72.97 3 7 1 99 340.407 3 ↓
    Hi High (pH 8-9.5) 8.62 18.14 -52.22 0 0 -1 0 421.61 5 ↓

    Analogs

    3995703
    3995703

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC004906 DNC004906

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
    OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.34 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.43 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 150 0.37 Binding ≤ 10μM
    UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.29 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 26 0.41 ADME/T ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 3 0.46 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) 4.77 13.65 -44.2 1 3 1 25 392.35 6 ↓

    Parameters Provided:

    target.name = CP2D6-1-E
target.type = A10
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 'CP2D6-1-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=CP2D6-1-E&target.type=A10&filter.purchasability=purchasable

    Embed Link to Results

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