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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: 1-(biphenyl-4-ylmethyl)-1H-imidazole 1-(biphenyl-4-ylmethyl)-1H-imida…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.58 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 637 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.38 11.17 -9.17 0 2 0 18 234.302 3 ↓
    Mid Mid (pH 6-8) 3.38 11.69 -35.71 1 2 1 19 235.31 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-methylbenzyl)benzimidazole 1-(2-methylbenzyl)benzimidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 779 0.50 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 262 0.54 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.49 9.72 -9.05 0 2 0 18 222.291 2 ↓

    Analogs

    39378571
    39378571

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-1H-imidazole 1-benzyl-1H-imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 709 0.72 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 456 0.74 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.80 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.59 7.76 -7.27 0 2 0 18 158.204 2 ↓
    Mid Mid (pH 6-8) 1.59 8.27 -32.69 1 2 1 19 159.212 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methylbenzyl)benzimidazole 1-(4-methylbenzyl)benzimidazole

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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
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.52 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.54 10.38 -9.35 0 2 0 18 222.291 2 ↓
    Lo Low (pH 4.5-6) 3.54 10.85 -33.74 1 2 1 19 223.299 2 ↓

    Analogs

    42947395
    42947395
    42947398
    42947398

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorobenzyl)benzimidazole 1-(4-chlorobenzyl)benzimidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 635 0.51 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 107 0.57 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.77 10.22 -10.18 0 2 0 18 242.709 2 ↓
    Lo Low (pH 4.5-6) 3.77 10.7 -37.35 1 2 1 19 243.717 2 ↓

    Analogs

    12547828
    12547828

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-methylbenzyl)benzimidazole 1-(3-methylbenzyl)benzimidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 194 0.55 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 309 0.54 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.52 10.36 -9.33 0 2 0 18 222.291 2 ↓
    Lo Low (pH 4.5-6) 3.52 10.84 -33.8 1 2 1 19 223.299 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-Cyanobenzyl)-1H-imidazole 1-(3-Cyanobenzyl)-1H-imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.32 8.14 -11.74 0 3 0 42 183.214 2 ↓
    Mid Mid (pH 6-8) 1.32 8.66 -40.05 1 3 1 43 184.222 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluoro-N-(3-pyridyl)benzamide 4-fluoro-N-(3-pyridyl)benzamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.62 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.92 4.8 -8.92 1 3 0 42 216.215 2 ↓

    Analogs

    39233185
    39233185

    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
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.44 -0.48 -8.48 1 3 0 42 232.67 2 ↓
    Lo Low (pH 4.5-6) 2.44 -0.37 -39.65 2 3 1 43 233.678 2 ↓

    Analogs

    16499599
    16499599

    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
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 104 0.61 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.57 -1.09 -8.39 1 3 0 41 277.121 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-cyano-N-(3-pyridyl)benzamide 4-cyano-N-(3-pyridyl)benzamide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.42 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.51 5.15 -11.55 1 4 0 66 223.235 2 ↓
    Lo Low (pH 4.5-6) 1.51 5.44 -44.16 2 4 1 67 224.243 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 145 0.53 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.72 5.42 -11.6 1 6 0 88 243.222 3 ↓
    Lo Low (pH 4.5-6) 1.72 5.71 -46.29 2 6 1 89 244.23 3 ↓

    Analogs

    36882819
    36882819

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-difluoro-N-(3-pyridinyl)benzamide 3,4-difluoro-N-(3-pyridinyl)benz…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5920 0.43 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 54 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.01 4.85 -13.48 1 3 0 42 234.205 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2,4,6-trimethylphenyl)methyl]imidazole 1-[(2,4,6-trimethylphenyl)methyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 24 0.71 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.70 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.79 9.01 -7.21 0 2 0 18 200.285 2 ↓
    Mid Mid (pH 6-8) 2.79 9.49 -33.73 1 2 1 19 201.293 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-Methylbenzyl)imidazole 1-(2-Methylbenzyl)imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 61 0.78 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 62 0.78 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.99 7.89 -7.13 0 2 0 18 172.231 2 ↓
    Mid Mid (pH 6-8) 1.99 8.41 -32.84 1 2 1 19 173.239 2 ↓

    Analogs

    39378571
    39378571

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-Methylbenzyl)imidazole 1-(3-Methylbenzyl)imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 48 0.79 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.75 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.01 8.42 -7.26 0 2 0 18 172.231 2 ↓
    Mid Mid (pH 6-8) 2.01 8.94 -32.74 1 2 1 19 173.239 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3,5-dimethylphenyl)methyl]imidazole 1-[(3,5-dimethylphenyl)methyl]im…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.75 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.71 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.41 9.08 -7.29 0 2 0 18 186.258 2 ↓
    Mid Mid (pH 6-8) 2.41 9.59 -32.84 1 2 1 19 187.266 2 ↓

    Analogs

    12547828
    12547828

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3,5-dimethylphenyl)methyl]benzimidazole 1-[(3,5-dimethylphenyl)methyl]be…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 188 0.52 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 632 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.92 11.01 -9.29 0 2 0 18 236.318 2 ↓
    Lo Low (pH 4.5-6) 3.92 11.5 -33.8 1 2 1 19 237.326 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Trityl-1H-imidazole 1-Trityl-1H-imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.46 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) 4.84 2.87 -5.99 0 2 0 17 310.4 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-thienylmethylene)tetralin-1-one 2-(3-thienylmethylene)tetralin-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM
    CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.67 1.15 -8.16 0 1 0 17 240.327 1 ↓

    Analogs

    7040782
    7040782

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-pyridylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one 2-(3-pyridylmethylidene)-1,2,3,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9200 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) 2.84 0.93 -8.41 0 2 0 30 235.286 1 ↓
    Lo Low (pH 4.5-6) 2.84 1.04 -41.8 1 2 1 31 236.294 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-naphth-2-yl-1,3-oxazole 5-naphth-2-yl-1,3-oxazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 805 0.57 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.74 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.33 5.17 -7.51 0 2 0 26 195.221 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC005629 DNC005629

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4810 0.37 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.29 10.54 -8 0 1 0 13 255.32 1 ↓
    Lo Low (pH 4.5-6) 4.29 10.83 -38.27 1 1 1 14 256.328 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC005726 DNC005726

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1317 0.55 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 39 0.69 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2821 0.52 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.66 9.14 -7.41 0 2 0 18 194.237 1 ↓

    Analogs

    39367458
    39367458
    2156541
    2156541
    5162287
    5162287

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC006342 DNC006342

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 288 0.65 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 735 0.61 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) 3.08 7.26 -4.25 0 1 0 13 181.238 2 ↓
    Lo Low (pH 4.5-6) 3.08 7.55 -32.12 1 1 1 14 182.246 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC006349 DNC006349

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1268 0.49 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1085 0.49 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6045 0.43 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.15 9.2 -4.81 0 1 0 13 221.303 1 ↓
    Lo Low (pH 4.5-6) 3.15 9.48 -34.74 1 1 1 14 222.311 1 ↓

    Analogs

    36373992
    36373992

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-bromobenzyl)-1H-imidazole 1-(4-bromobenzyl)-1H-imidazole

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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
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 211 0.72 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 479 0.68 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6760 0.56 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.40 1.05 -8.22 0 2 0 18 237.1 2 ↓
    Mid Mid (pH 6-8) 2.40 1.34 -36.6 1 2 1 19 238.108 2 ↓

    Analogs

    39378571
    39378571
    8390412
    8390412

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Methylbenzyl)imidazole 1-(4-Methylbenzyl)imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 258 0.71 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.70 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8810 0.54 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.04 8.43 -7.33 0 2 0 18 172.231 2 ↓
    Mid Mid (pH 6-8) 2.04 8.95 -32.7 1 2 1 19 173.239 2 ↓

    Analogs

    26392960
    26392960
    44830820
    44830820

    Draw Identity 99% 90% 80% 70%

    Popular Name: Abiraterone Abiraterone

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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
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1610 0.31 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1751 0.31 Binding ≤ 10μM
    CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.36 Binding ≤ 10μM
    CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2704 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) 4.42 -0.59 -5.05 1 2 0 33 349.518 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzylidene-1,2,3,4-tetrahydronaphthalen-1-one 2-benzylidene-1,2,3,4-tetrahydro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
    CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7420 0.40 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.26 1.85 -7.58 0 1 0 17 234.298 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Benzylbenzoimidazole 1-Benzylbenzoimidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 246 0.58 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 865 0.53 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.09 9.7 -9.29 0 2 0 18 208.264 2 ↓
    Lo Low (pH 4.5-6) 3.09 10.18 -33.73 1 2 1 19 209.272 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(1H-imidazol-1-ylmethyl)benzonitrile 4-(1H-imidazol-1-ylmethyl)benzon…

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    And 15 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 372 0.64 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 372 0.64 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7670 0.51 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 7 0.82 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.34 8.15 -11.78 0 3 0 42 183.214 2 ↓
    Mid Mid (pH 6-8) 1.34 8.67 -42.54 1 3 1 43 184.222 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Fluorobenzyl)imidazole 1-(4-Fluorobenzyl)imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 494 0.68 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 331 0.70 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 880 0.65 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.75 7.83 -8.98 0 2 0 18 176.194 2 ↓
    Mid Mid (pH 6-8) 1.75 8.34 -37.49 1 2 1 19 177.202 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC005632 DNC005632

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.54 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.49 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.31 11.03 -4.82 0 1 0 13 257.336 3 ↓
    Lo Low (pH 4.5-6) 4.31 11.32 -32.07 1 1 1 14 258.344 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC005631 DNC005631

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2740 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.24 10.7 -7.25 0 1 0 13 255.32 1 ↓
    Lo Low (pH 4.5-6) 4.24 10.98 -39.53 1 1 1 14 256.328 1 ↓

    Analogs

    5934749
    5934749

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-pyridylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one 2-(2-pyridylmethylidene)-1,2,3,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
    CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 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) 2.91 1.44 -8.89 0 2 0 30 235.286 1 ↓
    Lo Low (pH 4.5-6) 2.91 1.34 -37.8 1 2 1 31 236.294 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Chlorobenzyl)imidazole 1-(4-Chlorobenzyl)imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.79 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4940 0.57 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 70 0.77 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.27 1.67 -8.25 0 2 0 18 192.649 2 ↓
    Mid Mid (pH 6-8) 2.27 1.95 -36.48 1 2 1 19 193.657 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-pyridin-3-yl-2,3-dihydro-1h-inden-1-one 5-pyridin-3-yl-2,3-dihydro-1h-in…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 819 0.53 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.73 Binding ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1550 0.51 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) 2.42 7.13 -9.36 0 2 0 30 209.248 1 ↓
    Lo Low (pH 4.5-6) 2.42 7.6 -44.02 1 2 1 31 210.256 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008620 DNC008620

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1521 0.43 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1420 0.43 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) 3.29 6.38 -35.96 3 3 1 49 251.309 2 ↓
    Hi High (pH 8-9.5) 3.29 5.91 -7.18 2 3 0 48 250.301 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC009635 DNC009635

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 154 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.17 5.3 -8.19 0 3 0 31 213.236 1 ↓
    Lo Low (pH 4.5-6) 2.17 5.76 -37.24 1 3 1 33 214.244 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-(1H-imidazol-1-ylmethyl)phenyl]methanol [4-(1H-imidazol-1-ylmethyl)pheny…

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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
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 695 0.62 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.60 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) 0.93 5.09 -9.58 1 3 0 38 188.23 3 ↓
    Mid Mid (pH 6-8) 0.93 5.6 -35.99 2 3 1 39 189.238 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole 1-(4-Methoxybenzyl)-5-phenyl-1H-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.56 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.55 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.32 9.68 -7.75 0 3 0 27 264.328 4 ↓
    Lo Low (pH 4.5-6) 3.32 10.19 -32.1 1 3 1 28 265.336 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-(1H-imidazol-1-ylmethyl)phenyl]methanol [3-(1H-imidazol-1-ylmethyl)pheny…

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 206 0.67 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1175 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.90 5.08 -9.45 1 3 0 38 188.23 3 ↓
    Mid Mid (pH 6-8) 0.90 5.59 -35.9 2 3 1 39 189.238 3 ↓

    Analogs

    31992538
    31992538
    31992540
    31992540
    37123586
    37123586
    37123594
    37123594
    37123602
    37123602

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(1H-imidazol-1-ylmethyl)aniline 3-(1H-imidazol-1-ylmethyl)aniline

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    And 35 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 390 0.69 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 603 0.67 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.64 5.63 -7.87 2 3 0 44 173.219 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Imidazol-1-ylmethylphenylamine 4-Imidazol-1-ylmethylphenylamine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 236 0.71 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.67 5.64 -7.91 2 3 0 44 173.219 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-Fluorobenzyl)imidazole 1-(3-Fluorobenzyl)imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 206 0.72 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 815 0.66 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.73 7.83 -8.87 0 2 0 18 176.194 2 ↓
    Mid Mid (pH 6-8) 1.73 8.34 -35.31 1 2 1 19 177.202 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-bromobenzyl)-1H-imidazole 1-(3-bromobenzyl)-1H-imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 145 0.74 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 365 0.69 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.37 1.05 -7.99 0 2 0 18 237.1 2 ↓
    Mid Mid (pH 6-8) 2.37 1.34 -36 1 2 1 19 238.108 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010512 DNC010512

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 285 0.57 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 29 0.66 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.92 5.23 -15.19 1 4 0 62 213.24 3 ↓
    Mid Mid (pH 6-8) 0.92 5.74 -43.61 2 4 1 63 214.248 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-Chlorobenzyl)imidazole 1-(3-Chlorobenzyl)imidazole

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 151 0.73 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 457 0.68 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.24 8.27 -8.1 0 2 0 18 192.649 2 ↓
    Mid Mid (pH 6-8) 2.24 8.78 -34.43 1 2 1 19 193.657 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(5-formyl-imidazol-1-ylmethyl)-benzonitrile 4-(5-formyl-imidazol-1-ylmethyl)…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 479 0.55 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 62 0.63 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.37 7.55 -16.32 0 4 0 59 211.224 3 ↓

    Parameters Provided:

    target.name = C11B2-1-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 'C11B2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=C11B2-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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