• Notice: Undefined index: synonym
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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: BRD-K93197334-001-01-2 BRD-K93197334-001-01-2

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.30 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 2100 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) 3.00 7.02 -61.35 0 7 -1 107 342.356 4 ↓
    Mid Mid (pH 6-8) 3.00 7.51 -42.79 1 7 0 108 343.364 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: QBS QBS

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.34 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 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) 2.10 3.17 -11.72 3 5 0 85 299.355 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-chloro-N-(2-methyl-8-quinolyl)thiophene-2-sulfonamide 5-chloro-N-(2-methyl-8-quinolyl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 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) 3.46 5.58 -32.8 1 4 0 62 338.841 3 ↓
    Mid Mid (pH 6-8) 3.46 5.13 -49.28 0 4 -1 61 337.833 3 ↓

    Analogs

    525779
    525779

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-N-(2-methyl-8-quinolyl)thiophene-2-sulfonamide 5-bromo-N-(2-methyl-8-quinolyl)t…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.35 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 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) 3.59 5.69 -32.81 1 4 0 62 383.292 3 ↓
    Mid Mid (pH 6-8) 3.59 5.24 -49.33 0 4 -1 61 382.284 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008181 DNC008181

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.37 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 3600 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) 2.61 3.9 -54.41 0 4 -1 61 289.361 3 ↓
    Mid Mid (pH 6-8) 2.61 4.39 -39.72 1 4 0 62 290.369 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008180 DNC008180

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.39 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1300 0.41 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) 3.41 4.52 -48.17 0 4 -1 61 323.806 3 ↓
    Mid Mid (pH 6-8) 3.41 5.02 -35.31 1 4 0 62 324.814 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methylBLAH methylBLAH

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.34 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) 3.02 4.66 -55.59 0 4 -1 61 295.343 0 ↓
    Mid Mid (pH 6-8) 3.02 5.16 -37.68 1 4 0 62 296.351 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008177 DNC008177

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 600 0.41 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) 3.02 4.63 -16.38 1 4 0 59 296.351 0 ↓
    Mid Mid (pH 6-8) 3.02 5.16 -40.93 1 4 0 62 296.351 0 ↓
    Mid Mid (pH 6-8) 3.02 4.68 -55.84 0 4 -1 61 295.343 0 ↓

    Analogs

    525779
    525779

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-n-quinolin-8-ylthiophene-2-sulfonamide 5-bromo-n-quinolin-8-ylthiophene…

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    And 15 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.36 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1100 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) 3.54 4.63 -48.31 0 4 -1 61 368.257 3 ↓
    Mid Mid (pH 6-8) 3.54 5.12 -35.31 1 4 0 62 369.265 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-methyl-8-quinolyl)-3-nitro-benzenesulfonamide N-(2-methyl-8-quinolyl)-3-nitro-…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.30 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 900 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) 2.65 6.71 -35.99 1 7 0 108 343.364 4 ↓
    Mid Mid (pH 6-8) 2.65 6.26 -52.61 0 7 -1 107 342.356 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
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 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) 2.60 4.01 -55.62 0 4 -1 61 281.316 0 ↓
    Mid Mid (pH 6-8) 2.60 4.49 -40.78 1 4 0 62 282.324 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-nitro-2-methyl-N-(8-quinolinyl)benzenesulfonamide 5-nitro-2-methyl-N-(8-quinolinyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1600 0.34 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) 3.00 6.42 -50.61 0 7 -1 107 342.356 4 ↓
    Mid Mid (pH 6-8) 3.00 6.91 -40.52 1 7 0 108 343.364 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008175 DNC008175

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.40 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1100 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) 3.25 4.53 -49.52 0 4 -1 61 315.761 0 ↓
    Mid Mid (pH 6-8) 3.25 5.01 -37.02 1 4 0 62 316.769 0 ↓
    Lo Low (pH 4.5-6) 3.25 4.47 -13.95 1 4 0 59 316.769 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008184 DNC008184

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.32 Binding ≤ 10μM
    TF65-3-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1500 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) 2.62 5.64 -44.1 0 7 -1 107 328.329 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MG-132 MG-132

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKBA-1-E NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.22 Binding ≤ 10μM
    Z100256-1-O Proteasome (cluster #1 Of 1), Other Other 4 0.35 Binding ≤ 10μM
    Z80035-7-O B16 (Melanoma Cells) (cluster #7 Of 7), Other Other 42 0.30 Functional ≤ 10μM
    Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 300 0.27 Functional ≤ 10μM
    Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 600 0.26 Functional ≤ 10μM
    Z80418-9-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other Other 439 0.26 Functional ≤ 10μM
    Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 250 0.27 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) 6.29 9.21 -11.65 3 8 0 114 475.63 15 ↓

    Parameters Provided:

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

    Permalink

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

    Embed Link to Results

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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245