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Neuraminidase

Name And Classification

ID:  ALA2051

Type:  SINGLE PROTEIN

Synonyms:   3.2.1.18 | NA | Neuraminidase

Organism:  Influenza A virus (A/Puerto Rico/8/1934(H1N1))

Species Group:  Influenza A virus (A/Puerto Rico/8/1934(H1N1))

Protein Target Classification:   Enzyme / Hydrolase

Target Components

DescriptionRelationshipAccession
NeuraminidasePROTEINP03468

Associated Active Ligands

  1. Tetrahydrouridine
    ALA18902

    Name:
    4-Amino-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester

    Mol. Formula:
    C10H18N2O4

    M.W.:
    230.26

    Type:
    Small molecule

    AlogP:
    0.27

    Polar Surface Area:
    92.86

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  2. Tetrahydrouridine
    ALA280234

    Name:
    1-Diisopropylcarbamoyl-4-(3,3-dimethyl-ureido)-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C15H28N4O4

    M.W.:
    328.41

    Type:
    Small molecule

    AlogP:
    0.88

    Polar Surface Area:
    93.19

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.80

    DETAILS
  3. Tetrahydrouridine
    ALA18423

    Name:
    4-Butylamino-1-diisopropylcarbamoyl-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C16H31N3O3

    M.W.:
    313.44

    Type:
    Small molecule

    AlogP:
    2.00

    Polar Surface Area:
    72.88

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.71

    DETAILS
  4. Tetrahydrouridine
    ALA18424

    Name:
    1-Diisopropylcarbamoyl-4-methylamino-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C13H25N3O3

    M.W.:
    271.36

    Type:
    Small molecule

    AlogP:
    0.83

    Polar Surface Area:
    72.88

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.79

    DETAILS
  5. Tetrahydrouridine
    ALA18987

    Name:
    4-Benzylamino-1-diisopropylcarbamoyl-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C19H29N3O3

    M.W.:
    347.46

    Type:
    Small molecule

    AlogP:
    2.40

    Polar Surface Area:
    72.88

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.83

    DETAILS
  6. Tetrahydrouridine
    ALA19197

    Name:
    4-Amino-1-diisopropylcarbamoyl-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C12H23N3O3

    M.W.:
    257.33

    Type:
    Small molecule

    AlogP:
    0.57

    Polar Surface Area:
    86.87

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.77

    DETAILS
  7. Tetrahydrouridine
    ALA279344

    Name:
    4-Amino-1-[(2-hydroxy-ethyl)-isopropyl-carbamoyl]-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C11H21N3O4

    M.W.:
    259.31

    Type:
    Small molecule

    AlogP:
    -0.85

    Polar Surface Area:
    107.10

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.61

    DETAILS
  8. Tetrahydrouridine
    ALA18910

    Name:
    4-Amino-1-[(3-carboxy-propyl)-isopropyl-carbamoyl]-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C13H23N3O5

    M.W.:
    301.34

    Type:
    Small molecule

    AlogP:
    0.03

    Polar Surface Area:
    124.17

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  9. Tetrahydrouridine
    ALA280061

    Name:
    4-Amino-1-[(5-hydroxy-pentyl)-isopropyl-carbamoyl]-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C14H27N3O4

    M.W.:
    301.39

    Type:
    Small molecule

    AlogP:
    0.32

    Polar Surface Area:
    107.10

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    0

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  10. Tetrahydrouridine
    ALA19159

    Name:
    1-Diisopropylcarbamoyl-4-guanidino-pyrrolidine-3-carboxylic acid

    Mol. Formula:
    C13H25N5O3

    M.W.:
    299.38

    Type:
    Small molecule

    AlogP:
    -0.12

    Polar Surface Area:
    125.25

    HBA:
    3

    HBD:
    3

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS