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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: {[6-(4-bromophenyl)thieno[3,2-d]pyrimidin-4-yl]thio}acetic acid {[6-(4-bromophenyl)thieno[3,2-d]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), 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) 3.99 -2.33 -45.86 0 4 -1 65 380.268 4 ↓

    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
    BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
    MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 200 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) 4.47 4.47 -15.47 0 4 0 56 334.371 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MEKInhibitorII MEKInhibitorII

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.51 Binding ≤ 10μM
    MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 380 0.45 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) 0.42 1.46 -16.02 0 5 0 71 289.674 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-phenylphenoxy)thieno[2,3-c]pyridine-2-carboxylic 4-(4-phenylphenoxy)thieno[2,3-c]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 310 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) 5.32 11.03 -47.54 0 4 -1 62 346.387 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-phenylphenyl)thieno[2,3-c]pyridine-2-carboxylic 4-(3-phenylphenyl)thieno[2,3-c]p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 3700 0.32 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) 5.33 11.66 -46.68 0 3 -1 53 330.388 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-chloro-4-(3-chloro-4-fluoro-anilino)-6-[[1-(4-piperidyl)triazol-4-yl]methylamino]quinoline-3-carbo 8-chloro-4-(3-chloro-4-fluoro-an…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 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) 4.49 9.08 -61.18 4 8 1 108 512.4 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic 4-(4-phenylanilino)thieno[2,3-c]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 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) 5.55 10.48 -45.68 1 4 -1 65 345.403 4 ↓
    Lo Low (pH 4.5-6) 5.55 10.95 -56.63 2 4 0 66 346.411 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-iodophenoxy)thieno[2,3-c]pyridine-2-carboxylic 4-(4-iodophenoxy)thieno[2,3-c]py…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.42 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) 4.60 8.71 -44.62 0 4 -1 62 396.185 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-fluorobenzyl)-4-methyl-2-oxo-2H-chromen-7-yl N,N-dimethylcarbamate 3-(4-fluorobenzyl)-4-methyl-2-ox…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
    M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
    MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
    MK01-1-E MAP Kinase ERK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.36 Functional ≤ 10μM
    MK03-1-E MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.36 Functional ≤ 10μM
    MP2K1-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.36 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 320 0.35 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) 4.04 4.45 -20.05 0 5 0 59 355.365 4 ↓

    Parameters Provided:

    target.name = M3K8-1-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 'M3K8-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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    //zinc12.docking.org/results/combination?target.name=M3K8-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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