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    line: 245
    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 4480 0.42 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 4480 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.30 8.51 -15.93 2 4 0 42 260.366 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-dimethylaminophenyl)-3-(3-imidazol-1-ylpropyl)thiourea 1-(4-dimethylaminophenyl)-3-(3-i…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 2030 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 2030 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.40 9.44 -44.56 3 5 1 46 304.443 8 ↓
    Mid Mid (pH 6-8) 1.40 8.92 -16.78 2 5 0 45 303.435 8 ↓
    Lo Low (pH 4.5-6) 1.40 10.2 -87.18 4 5 0 48 305.451 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-imidazol-1-ylpropyl)-1-(4-methylsulfanylphenyl)thiourea 3-(3-imidazol-1-ylpropyl)-1-(4-m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 1660 0.40 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 1660 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.74 10.05 -45.05 3 4 1 43 307.468 8 ↓
    Mid Mid (pH 6-8) 1.74 9.54 -16.43 2 4 0 42 306.46 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-imidazol-1-ylpropyl)-1-(3-methoxyphenyl)thiourea 3-(3-imidazol-1-ylpropyl)-1-(3-m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 1860 0.40 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 1860 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.33 8.29 -44.24 3 5 1 52 291.4 8 ↓
    Mid Mid (pH 6-8) 1.33 7.77 -16.24 2 5 0 51 290.392 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea 1-(3,5-dimethoxyphenyl)-3-(3-imi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 750 0.39 Binding ≤ 1μM
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 750 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) 1.34 7.6 -46.58 3 6 1 62 321.426 9 ↓
    Mid Mid (pH 6-8) 1.34 7.08 -18.65 2 6 0 60 320.418 9 ↓

    Analogs

    39973988
    39973988

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea 1-(2,4-dimethoxyphenyl)-3-(3-imi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 560 0.40 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 560 0.40 Binding ≤ 1μM
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 560 0.40 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.34 7.72 -44.24 3 6 1 62 321.426 9 ↓
    Mid Mid (pH 6-8) 1.34 7.2 -16.28 2 6 0 60 320.418 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-imidazol-1-ylpropyl)-1-(3,4,5-trimethoxyphenyl)thiourea 3-(3-imidazol-1-ylpropyl)-1-(3,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 340 0.38 Binding ≤ 1μM
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 340 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.93 8.15 -49.98 3 7 1 71 351.452 10 ↓
    Mid Mid (pH 6-8) 0.93 7.63 -20.44 2 7 0 70 350.444 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea 1-(3,4-dimethoxyphenyl)-3-(3-imi…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 60 0.46 Binding ≤ 1μM
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 60 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) 0.95 8.23 -47.89 3 6 1 62 321.426 9 ↓
    Mid Mid (pH 6-8) 0.95 7.72 -18.89 2 6 0 60 320.418 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,4-dimethoxyphenyl)-1-[(2R)-3-imidazol-1-yl-2-methyl-propyl]thiourea 3-(3,4-dimethoxyphenyl)-1-[(2R)-…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 340 0.39 Binding ≤ 1μM
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 340 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) 1.42 8.47 -46.72 3 6 1 62 335.453 9 ↓
    Mid Mid (pH 6-8) 1.42 7.96 -18 2 6 0 60 334.445 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,4-dimethoxyphenyl)-1-[(2S)-3-imidazol-1-yl-2-methyl-propyl]thiourea 3-(3,4-dimethoxyphenyl)-1-[(2S)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 760 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 760 0.37 Binding ≤ 1μM
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 760 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) 1.42 8.76 -47.25 3 6 1 62 335.453 9 ↓
    Mid Mid (pH 6-8) 1.42 8.25 -18.08 2 6 0 60 334.445 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methyl-thiourea 3-(3,4-dimethoxyphenyl)-1-(3-imi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 4830 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 4830 0.32 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.19 9.73 -20.11 1 6 0 52 334.445 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-acetylphenyl)-N'-(3-imidazol-1-ylpropyl)-1-sulfanyl-formamidine N-(4-acetylphenyl)-N'-(3-imidazo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 1790 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 1790 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.20 9.5 -48.18 3 5 1 60 303.411 8 ↓
    Mid Mid (pH 6-8) 1.20 8.99 -18.85 2 5 0 59 302.403 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea 1-(2-ethylphenyl)-3-(3-imidazol-…

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    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 -1.21 -15.38 2 4 0 41 288.42 8 ↓

    Parameters Provided:

    ring.id = 224389
filter.purchasability = annotated
page.format = targets
page.num = 1

    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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 224389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=224389&filter.purchasability=annotated

    Embed Link to Results

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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245