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Inhibitor of nuclear factor kappa B kinase epsilon subunit

Name And Classification

ID:  ALA3529

Type:  SINGLE PROTEIN

Synonyms:   2.7.11.10 | I-kappa-B kinase epsilon | IKBKE | IkBKE | IKK-E | IKK-epsilon | IKK-i | IKKE | IKKI | Inducible I kappa-B kinase | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | KIAA0151

Organism:  Homo sapiens

Species Group:  Homo sapiens

Protein Target Classification:   Enzyme / Kinase / Protein Kinase / Other protein kinase group

Target Relations

ALA IDRelationshipPref NameTarget Type
ALA4296146SUBSET OFvon Hippel-Lindau disease tumor suppressor/Inhibitor of nuclear factor kappa-B kinase subunit epsilonPROTEIN-PROTEIN INTERACTION
ALA3038486SUBSET OFIKK epsilon/TBK1PROTEIN COMPLEX

Target Components

DescriptionRelationshipAccession
Inhibitor of nuclear factor kappa-B kinase subunit epsilonPROTEINQ14164

Associated Recombinant Proteins

NameSpecification and purityExpression systemProtein labelActivityView Details

Associated Active Ligands

  1. Tetrahydrouridine
    ALA360847

    Name:
    SID103905239

    Mol. Formula:
    C28H28N4O3

    M.W.:
    468.56

    Type:
    Small molecule

    AlogP:
    3.51

    Polar Surface Area:
    68.50

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    0

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  2. Tetrahydrouridine
    ALA374440

    Name:
    3-(2-(trifluoromethyl)benzyloxy)-5-(5,6-dimethoxy-1H-benzo[d]imidazol-1-yl)thiophene-2-carbonitrile

    Mol. Formula:
    C22H16F3N3O3S

    M.W.:
    459.45

    Type:
    Small molecule

    AlogP:
    5.57

    Polar Surface Area:
    69.30

    HBA:
    7

    HBD:
    0

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.38

    DETAILS
  3. Tetrahydrouridine
    ALA222318

    Name:
    3-(2-(trifluoromethyl)benzyloxy)-5-(6-methoxy-5-(2-morpholinoethoxy)-1H-benzo[d]imidazol-1-yl)thiophene-2-carbonitrile

    Mol. Formula:
    C27H25F3N4O4S

    M.W.:
    558.58

    Type:
    Small molecule

    AlogP:
    5.28

    Polar Surface Area:
    81.77

    HBA:
    9

    HBD:
    0

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  4. Tetrahydrouridine
    ALA220090

    Name:
    3-(2-(trifluoromethyl)benzyloxy)-5-(5-(3-hydroxypropoxy)-6-methoxy-1H-benzo[d]imidazol-1-yl)thiophene-2-carbonitrile

    Mol. Formula:
    C24H20F3N3O4S

    M.W.:
    503.50

    Type:
    Small molecule

    AlogP:
    5.33

    Polar Surface Area:
    89.53

    HBA:
    8

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  5. Tetrahydrouridine
    ALA220145

    Name:
    5-(5,6-dimethoxy-1H-benzo[d]imidazol-1-yl)-3-((R)-1-(2-(trifluoromethyl)phenyl)ethoxy)thiophene-2-carbonitrile

    Mol. Formula:
    C23H18F3N3O3S

    M.W.:
    473.48

    Type:
    Small molecule

    AlogP:
    6.13

    Polar Surface Area:
    69.30

    HBA:
    7

    HBD:
    0

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  6. Tetrahydrouridine
    ALA219845

    Name:
    5-(5,6-dimethoxy-1H-benzo[d]imidazol-1-yl)-3-(2-morpholinoethoxy)thiophene-2-carbonitrile

    Mol. Formula:
    C20H22N4O4S

    M.W.:
    414.49

    Type:
    Small molecule

    AlogP:
    2.69

    Polar Surface Area:
    81.77

    HBA:
    9

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  7. Tetrahydrouridine
    ALA219992

    Name:
    5-(5,6-dimethoxy-1H-benzo[d]imidazol-1-yl)-3-hydroxythiophene-2-carbonitrile

    Mol. Formula:
    C14H11N3O3S

    M.W.:
    301.33

    Type:
    Small molecule

    AlogP:
    2.68

    Polar Surface Area:
    80.30

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    0

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.80

    DETAILS
  8. Tetrahydrouridine
    ALA375379

    Name:
    3-(cyclopropylmethoxy)-5-(5,6-dimethoxy-1H-benzo[d]imidazol-1-yl)thiophene-2-carbonitrile

    Mol. Formula:
    C18H17N3O3S

    M.W.:
    355.42

    Type:
    Small molecule

    AlogP:
    3.76

    Polar Surface Area:
    69.30

    HBA:
    7

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  9. Tetrahydrouridine
    ALA221063

    Name:
    5-(1H-benzo[d]imidazol-1-yl)-3-(benzyloxy)thiophene-2-carbonitrile

    Mol. Formula:
    C19H13N3OS

    M.W.:
    331.40

    Type:
    Small molecule

    AlogP:
    4.54

    Polar Surface Area:
    50.84

    HBA:
    5

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  10. Tetrahydrouridine
    ALA223425

    Name:
    5-(5,6-dimethoxy-1H-benzo[d]imidazol-1-yl)-3-(2-(piperidin-1-yl)ethoxy)thiophene-2-carbonitrile

    Mol. Formula:
    C21H24N4O3S

    M.W.:
    412.52

    Type:
    Small molecule

    AlogP:
    3.84

    Polar Surface Area:
    72.54

    HBA:
    8

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS