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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: 4-bromobenzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazone 4-bromobenzaldehyde (4-oxo-4,5-d…

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    And 8 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 1720 0.50 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2430 0.49 Binding ≤ 10μM
    Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 970 0.53 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) 2.49 4.74 -15.97 1 4 0 54 298.165 3 ↓
    Ref Reference (pH 7) 1.96 5.69 -7.92 1 4 0 54 298.165 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-2-hydroxybenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone 5-bromo-2-hydroxybenzaldehyde (4…

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    And 17 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 420 0.53 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 60 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) 1.88 3.19 -8.36 2 5 0 74 314.164 2 ↓
    Ref Reference (pH 7) 1.88 3.23 -9.1 2 5 0 74 314.164 2 ↓
    Ref Reference (pH 7) 2.41 2.24 -14.82 2 5 0 74 314.164 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3,5-dichloro-2-hydroxy-phenyl)methyleneaminoamino]thiazol-4-one 2-[(3,5-dichloro-2-hydroxy-pheny…

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    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 1460 0.45 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 4510 0.42 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1560 0.45 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) 2.68 2.68 -16.14 2 5 0 74 304.158 3 ↓
    Mid Mid (pH 6-8) 2.14 4.43 -41.6 1 5 -1 77 303.15 2 ↓
    Mid Mid (pH 6-8) 2.68 3.46 -50.77 1 5 -1 77 303.15 3 ↓

    Analogs

    16662214
    16662214
    17045393
    17045393
    33909094
    33909094
    6514354
    6514354

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2Z)-2-((E)-p-tolylmethylenehydrazono)thiazolidin-4-one (2Z)-2-((E)-p-tolylmethylenehydr…

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    And 8 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 3260 0.48 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 5830 0.46 Binding ≤ 10μM
    Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 2050 0.50 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) 1.60 5.74 -8.31 1 4 0 54 233.296 2 ↓
    Ref Reference (pH 7) 2.13 4.8 -15.69 1 4 0 54 233.296 3 ↓
    Mid Mid (pH 6-8) 2.13 5.87 -31.72 2 4 1 55 234.304 3 ↓

    Analogs

    5124238
    5124238

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    And 23 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 5780 0.43 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 9170 0.41 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3160 0.45 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) 1.21 4.4 -10.31 1 5 0 63 249.295 3 ↓
    Ref Reference (pH 7) 1.74 3.43 -17.55 1 5 0 63 249.295 4 ↓
    Ref Reference (pH 7) 1.21 4.37 -9.47 1 5 0 63 249.295 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E)-2-[(E)-(4-nitrophenyl)methylenehydrazono]thiazolidin-4-one (2E)-2-[(E)-(4-nitrophenyl)methy…

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    Vendors

    And 13 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6820 0.40 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 8460 0.39 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2770 0.43 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) 1.11 4.99 -13.85 1 7 0 100 264.266 3 ↓
    Ref Reference (pH 7) 1.11 5 -15.03 1 7 0 100 264.266 3 ↓
    Ref Reference (pH 7) 1.64 4.83 -20.79 1 7 0 100 264.266 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluorobenzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazone 4-fluorobenzaldehyde (4-oxo-4,5-…

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    Vendors

    And 11 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2180 0.50 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 3890 0.47 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1580 0.51 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) 1.85 4.18 -16.63 1 4 0 54 237.259 3 ↓
    Ref Reference (pH 7) 1.31 5.16 -9.11 1 4 0 54 237.259 2 ↓

    Analogs

    38194752
    38194752

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2Z)-2-[(E)-(4-chlorophenyl)methylenehydrazono]thiazolidin-4-one (2Z)-2-[(E)-(4-chlorophenyl)meth…

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    Vendors

    And 19 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 1940 0.50 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2750 0.49 Binding ≤ 10μM
    Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 1820 0.50 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) 1.83 5.58 -7.97 1 4 0 54 253.714 2 ↓
    Ref Reference (pH 7) 1.83 5.61 -8.68 1 4 0 54 253.714 2 ↓
    Ref Reference (pH 7) 2.36 4.64 -15.98 1 4 0 54 253.714 3 ↓

    Analogs

    5906609
    5906609
    6057669
    6057669
    15015899
    15015899
    15015901
    15015901
    17729763
    17729763

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3,5-dibromo-2-hydroxy-phenyl)methyleneaminoimino]thiazolidin-4-one 2-[(3,5-dibromo-2-hydroxy-phenyl…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 1240 0.46 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 3730 0.42 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 620 0.48 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) 2.41 3.89 -8.83 2 5 0 74 393.06 2 ↓
    Mid Mid (pH 6-8) 2.94 3.98 -35.88 3 5 1 76 394.068 3 ↓
    Mid Mid (pH 6-8) 2.94 3.67 -49.71 1 5 -1 77 392.052 3 ↓

    Analogs

    17045393
    17045393
    13633783
    13633783

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxybenzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazone 4-hydroxybenzaldehyde (4-oxo-4,5…

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    Vendors

    And 14 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 4710 0.47 Binding ≤ 10μM
    ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 6930 0.45 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1670 0.51 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) 1.21 1.27 -17.58 2 5 0 74 235.268 3 ↓
    Ref Reference (pH 7) 0.67 2.25 -10.41 2 5 0 74 235.268 2 ↓
    Hi High (pH 8-9.5) 0.67 3 -47.3 1 5 -1 77 234.26 2 ↓

    Parameters Provided:

    target.name = ERBB2-3-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 'ERBB2-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=ERBB2-3-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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