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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Popular Name:

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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) 1.99 3.81 -14.25 2 6 0 76 258.281 4 ↓

    Analogs

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    Popular Name: 1-[4-(aminomethyl)phenyl]-3-pyrazin-2-yl-urea 1-[4-(aminomethyl)phenyl]-3-pyra…

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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) 0.74 1.62 -55.28 5 6 1 95 244.278 3 ↓

    Analogs

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    Popular Name: 1-[3-(aminomethyl)phenyl]-3-pyrazin-2-yl-urea 1-[3-(aminomethyl)phenyl]-3-pyra…

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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) 0.72 1.66 -58.6 5 6 1 95 244.278 3 ↓

    Analogs

    23358625
    23358625

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    Popular Name: 3-(5-cyanopyrazin-2-yl)-1-[4-[(2-dimethylaminoethyl-methyl-amino)methyl]-2-methoxy-phenyl]urea 3-(5-cyanopyrazin-2-yl)-1-[4-[(2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 112 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 112 0.35 Binding ≤ 1μM
    CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 112 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.37 4.66 -49.01 3 9 1 108 384.464 8 ↓
    Mid Mid (pH 6-8) 1.37 4.95 -51.68 3 9 1 108 384.464 8 ↓

    Analogs

    15952151
    15952151
    6698646
    6698646

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    Popular Name: 1-(4-acetylphenyl)-3-pyrazin-2-yl-urea 1-(4-acetylphenyl)-3-pyrazin-2-y…

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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) 1.46 4.08 -16 2 6 0 84 256.265 3 ↓

    Analogs

    6699301
    6699301
    15952150
    15952150

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    Popular Name: 1-[3-[(1S)-1-hydroxyethyl]phenyl]-3-pyrazin-2-yl-urea 1-[3-[(1S)-1-hydroxyethyl]phenyl…

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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) 1.10 1.76 -15.63 3 6 0 87 258.281 3 ↓

    Analogs

    6699301
    6699301
    15952150
    15952150

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-pyrazin-2-yl-urea 1-[3-[(1R)-1-hydroxyethyl]phenyl…

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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) 1.10 1.73 -15.34 3 6 0 87 258.281 3 ↓

    Analogs

    15952151
    15952151

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-pyrazin-2-yl-urea 1-[4-[(1S)-1-hydroxyethyl]phenyl…

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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) 1.12 1.78 -16.77 3 6 0 87 258.281 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-[(1R)-1-hydroxyethyl]phenyl]-3-pyrazin-2-yl-urea 1-[4-[(1R)-1-hydroxyethyl]phenyl…

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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) 1.12 1.73 -16.39 3 6 0 87 258.281 3 ↓

    Parameters Provided:

    ring.id = 4157
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 = 4157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=4157&filter.purchasability=annotated

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    line: 245