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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: BRD-K80085445-001-01-0 BRD-K80085445-001-01-0

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PLAP-1-E Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.32 Binding ≤ 10μM
    PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.29 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.75 3.06 -14.56 2 8 0 110 358.379 6 ↓
    Hi High (pH 8-9.5) 1.75 3.99 -46.29 1 8 -1 113 357.371 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dihydroxyphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[(4,6-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PLAP-1-E Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.39 Binding ≤ 10μM
    PPBN-1-E Alkaline Phosphatase Placental-like (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Binding ≤ 10μM
    PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 8600 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) 2.33 3.05 -15.56 2 5 0 83 290.344 4 ↓
    Hi High (pH 8-9.5) 2.33 3.99 -47.82 1 5 -1 86 289.336 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]thio]-4-(methoxymethyl)-6-methyl-nicotinonitrile 2-[[2-(3,4-dihydroxyphenyl)-2-ke…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PLAP-1-E Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.33 Binding ≤ 10μM
    PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.31 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) 1.84 3.44 -15.65 2 6 0 103 344.392 6 ↓
    Hi High (pH 8-9.5) 1.84 4.38 -47.18 1 6 -1 106 343.384 6 ↓

    Analogs

    1274349
    1274349
    2444159
    2444159
    5846866
    5846866
    5859688
    5859688

    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
    PLAP-1-E Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.30 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.67 6.09 -16.34 2 6 0 88 341.392 5 ↓
    Hi High (pH 8-9.5) 2.67 7.02 -49.82 1 6 -1 91 340.384 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]-6,7-dimethoxy-phthalide (3S)-3-[2-(3,4-dihydroxyphenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PLAP-1-E Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.31 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) 1.81 4.1 -26.76 2 7 0 102 344.319 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]-6,7-dimethoxy-phthalide (3R)-3-[2-(3,4-dihydroxyphenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PLAP-1-E Phospholipase A-2-activating Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.31 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) 1.81 4.1 -25.29 2 7 0 102 344.319 5 ↓

    Parameters Provided:

    target.name = PLAP-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 'PLAP-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=PLAP-1-E&target.type=B10&filter.purchasability=purchasable

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