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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%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-1-E Annexin A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8800 0.26 Binding ≤ 10μM
    S10AA-1-E Protein S100-A10 (cluster #1 Of 2), Eukaryotic Eukaryotes 8800 0.26 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) 4.58 10.96 -42.34 2 4 1 37 364.513 6 ↓
    Hi High (pH 8-9.5) 4.58 8.69 -11.22 1 4 0 36 363.505 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 6 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-2-E Annexin A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.29 Binding ≤ 10μM
    S10AA-2-E Protein S100-A10 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 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) 4.26 5.87 -51.82 2 5 -1 91 399.517 6 ↓
    Mid Mid (pH 6-8) 4.26 5.54 -14.52 3 5 0 89 400.525 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-[[3-[3-[(4-aminophenyl)thio]phenyl]sulfonylphenyl]thio]phenyl]amine [4-[[3-[3-[(4-aminophenyl)thio]p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-2-E Annexin A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.26 Binding ≤ 10μM
    S10AA-2-E Protein S100-A10 (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.26 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) 4.82 -6.86 -13.09 4 4 0 86 464.637 6 ↓

    Analogs

    13004924
    13004924
    4906494
    4906494

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[hydroxy-(p-tolyl)methylene]-5-(4-isopropylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione 4-[hydroxy-(p-tolyl)methylene]-5…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-1-E Annexin A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.25 Binding ≤ 10μM
    S10AA-1-E Protein S100-A10 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.25 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) 4.32 9.87 -62.1 0 5 -1 70 392.475 7 ↓
    Mid Mid (pH 6-8) 4.77 10.49 -13.76 1 5 0 67 393.483 6 ↓

    Analogs

    4906494
    4906494

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z,5R)-4-[hydroxy-(p-tolyl)methylene]-5-(4-isopropylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (4Z,5R)-4-[hydroxy-(p-tolyl)meth…

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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
    ANXA2-1-E Annexin A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.25 Binding ≤ 10μM
    S10AA-1-E Protein S100-A10 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.25 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) 4.32 9.76 -64.88 0 5 -1 70 392.475 7 ↓

    Analogs

    13161742
    13161742
    6781550
    6781550

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[hydroxy-(p-tolyl)methylene]-5-(4-isopropylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione 4-[hydroxy-(p-tolyl)methylene]-5…

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    And 11 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-1-E Annexin A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
    S10AA-1-E Protein S100-A10 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.26 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) 4.59 10.98 -60.87 0 5 -1 70 406.502 8 ↓
    Mid Mid (pH 6-8) 5.04 11.22 -12.02 1 5 0 67 407.51 7 ↓
    Mid Mid (pH 6-8) 4.01 11.18 -10.57 0 5 0 64 407.51 8 ↓

    Analogs

    17179949
    17179949
    17917080
    17917080
    6781550
    6781550

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z,5R)-4-[hydroxy-(p-tolyl)methylene]-5-(4-isopropylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dion (4Z,5R)-4-[hydroxy-(p-tolyl)meth…

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    And 11 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-1-E Annexin A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
    S10AA-1-E Protein S100-A10 (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.26 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) 4.59 10.49 -63.07 0 5 -1 70 406.502 8 ↓
    Lo Low (pH 4.5-6) 4.59 9.67 -15.63 1 5 0 67 407.51 8 ↓

    Analogs

    17145551
    17145551
    5563563
    5563563

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4E,5R)-1-allyl-4-[hydroxy-(p-tolyl)methylene]-5-(4-isopropylphenyl)pyrrolidine-2,3-dione (4E,5R)-1-allyl-4-[hydroxy-(p-to…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-1-E Annexin A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.26 Binding ≤ 10μM
    S10AA-1-E Protein S100-A10 (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.26 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) 4.98 11.27 -59.87 0 4 -1 60 374.46 6 ↓
    Mid Mid (pH 6-8) 4.40 11.59 -9.79 0 4 0 54 375.468 6 ↓
    Mid Mid (pH 6-8) 4.98 11.23 -10.13 1 4 0 58 375.468 6 ↓

    Analogs

    13161743
    13161743

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4E,5S)-1-allyl-4-[hydroxy-(p-tolyl)methylene]-5-(4-isopropylphenyl)pyrrolidine-2,3-dione (4E,5S)-1-allyl-4-[hydroxy-(p-to…

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    And 3 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANXA2-1-E Annexin A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.26 Binding ≤ 10μM
    S10AA-1-E Protein S100-A10 (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.26 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) 4.98 11.73 -59.6 0 4 -1 60 374.46 6 ↓
    Mid Mid (pH 6-8) 4.98 11.3 -10.2 1 4 0 58 375.468 6 ↓
    Mid Mid (pH 6-8) 4.40 11.66 -9.93 0 4 0 54 375.468 6 ↓

    Parameters Provided:

    annotation.name = S10AA_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 'S10AA\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=S10AA_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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