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

    Analogs

    3630932
    3630932
    3639215
    3639215
    4228059
    4228059
    39123524
    39123524
    39123528
    39123528

    Draw Identity 99% 90% 80% 70%

    Popular Name: Flufenamic acid Flufenamic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AK1C2-1-E Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.45 Binding ≤ 10μM
    AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.51 Binding ≤ 10μM
    PERM-2-E Myeloperoxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 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) 4.84 8.56 -47.96 1 3 -1 52 280.225 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(5-mercapto-1,3,4-oxadiazol-2-yl)phenol 2-(5-mercapto-1,3,4-oxadiazol-2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.79 Binding ≤ 10μM
    TTHY-1-E Transthyretin (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.59 Functional ≤ 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) 2.06 -0.75 -39.11 1 4 -1 59 193.207 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-anilino-1-naphthalenesulfonic acid 8-anilino-1-naphthalenesulfonic …

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FABP4-3-E Fatty Acid Binding Protein Adipocyte (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.45 Binding ≤ 10μM
    TTHY-2-E Transthyretin (cluster #2 Of 3), Eukaryotic Eukaryotes 4800 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) 2.03 6.07 -51.55 1 4 -1 69 298.343 3 ↓

    Analogs

    39376929
    39376929

    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
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 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) 3.29 4.14 -10.58 1 4 0 54 252.273 2 ↓
    Ref Reference (pH 7) 3.29 4.45 -9.99 1 4 0 54 252.273 2 ↓
    Hi High (pH 8-9.5) 3.75 2.69 -47.92 0 4 -1 58 251.265 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3,6-trichloro-N-(2H-1,2,4-triazol-3-yl)benzamide 2,3,6-trichloro-N-(2H-1,2,4-tria…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.57 Binding ≤ 10μM
    TTHY-1-E Transthyretin (cluster #1 Of 1), Eukaryotic Eukaryotes 1060 0.49 Functional ≤ 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) 2.56 5.69 -43.56 1 5 -1 77 290.517 2 ↓
    Mid Mid (pH 6-8) 2.49 7.39 -14.92 2 5 0 71 291.525 2 ↓
    Mid Mid (pH 6-8) 2.49 7.19 -47.15 1 5 -1 69 290.517 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3E)-3-(4-nitrophenyl)iminoindolin-2-one (3E)-3-(4-nitrophenyl)iminoindol…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 2800 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) 3.20 5.58 -10.49 1 6 0 91 267.244 2 ↓
    Hi High (pH 8-9.5) 3.65 4.09 -40.16 0 6 -1 94 266.236 2 ↓
    Hi High (pH 8-9.5) 3.65 3.6 -42.65 0 6 -1 94 266.236 2 ↓

    Analogs

    39377024
    39377024
    5353244
    5353244

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-methyl-3-[(4-methylphenyl)imino]-1,3-dihydro-2H-indol-2-one 1-methyl-3-[(4-methylphenyl)imin…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 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) 3.75 7.79 -10.23 0 3 0 34 250.301 1 ↓
    Ref Reference (pH 7) 3.75 7.51 -11.71 0 3 0 34 250.301 1 ↓

    Analogs

    5855473
    5855473
    39379044
    39379044

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(4-methoxyphenyl)imino]-1-methyl-1,3-dihydro-2H-indol-2-one 3-[(4-methoxyphenyl)imino]-1-met…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 7700 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) 3.36 6.18 -11.44 0 4 0 44 266.3 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Methyl-1H-indole-2,3-dione 1-Methyl-1H-indole-2,3-dione

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 5380 0.61 Binding ≤ 10μM
    TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.61 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) 0.90 3.98 -10.63 0 3 0 39 161.16 0 ↓

    Analogs

    5784698
    5784698

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4,6-Triiodophenol 2,4,6-Triiodophenol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TTHY-3-E Transthyretin (cluster #3 Of 3), Eukaryotic Eukaryotes 3200 0.77 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 5.03 -1.68 1 1 0 20 471.801 0 ↓

    Parameters Provided:

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

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

    Embed Link to Results

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