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

    Analogs

    1311506
    1311506

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 21 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.50 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) 2.96 4.63 -39.79 0 2 -1 36 254.743 1 ↓

    Analogs

    12406707
    12406707

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-5-(2-hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5Z)-5-(2-hydroxybenzylidene)-2-…

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    And 8 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 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) 1.77 2.39 -8.87 2 3 0 53 237.305 1 ↓

    Analogs

    11666942
    11666942

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-5-[(4-hydroxy-3,5-diiodo-phenyl)methylene]-3-methyl-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-hydroxy-3,5-diiodo-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 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) 3.70 7.22 -29.52 0 3 -1 45 502.116 1 ↓
    Mid Mid (pH 6-8) 3.70 6.61 -8.33 1 3 0 42 503.124 1 ↓

    Analogs

    12407281
    12407281

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-5-(3-hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5Z)-5-(3-hydroxybenzylidene)-2-…

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    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.58 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 2.28 -10.28 2 3 0 53 237.305 1 ↓

    Analogs

    16383337
    16383337

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(4-hydroxy-3,5-diiodo-phenyl)methylene]-2-thioxo-thiazolidin-4-one 5-[(4-hydroxy-3,5-diiodo-phenyl)…

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    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 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) 3.63 -5.8 -8.55 2 3 0 53 489.097 1 ↓

    Analogs

    3027588
    3027588

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 14 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.50 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) 2.68 4.64 -40.4 0 2 -1 36 234.325 1 ↓
    Lo Low (pH 4.5-6) 2.23 5.74 -7.84 1 2 0 33 235.333 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(4-phenylphenyl)methylene]-2-thioxo-thiazolidin-4-one 5-[(4-phenylphenyl)methylene]-2-…

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    Vendors

    And 5 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8100 0.36 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) 3.62 -1.84 -9.41 1 2 0 32 297.404 2 ↓

    Analogs

    2536847
    2536847

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 17 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARY1-1-E Arylamine N-acetyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 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) 3.57 4.98 -36.14 0 2 -1 36 289.188 1 ↓
    Lo Low (pH 4.5-6) 3.11 6.07 -8.48 1 2 0 33 290.196 1 ↓

    Parameters Provided:

    annotation.name = ARY1_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ARY1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=ARY1_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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