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Thioredoxin glutathione reductase

Name And Classification

ID:  ALA6110

Type:  SINGLE PROTEIN

Synonyms:   1.6.4.5 | TGR | Thioredoxin glutathione reductase

Organism:  Schistosoma mansoni

Species Group:  Schistosoma mansoni

Protein Target Classification:   Enzyme / Oxidoreductase

Target Components

DescriptionRelationshipAccession
Thioredoxin glutathione reductasePROTEINQ962Y6

Associated Active Ligands

  1. Tetrahydrouridine
    ALA448328

    Name:
    SID26725084

    Mol. Formula:
    C14H18N2O2

    M.W.:
    246.31

    Type:
    Small molecule

    AlogP:
    0.54

    Polar Surface Area:
    55.92

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.80

    DETAILS
  2. Tetrahydrouridine
    ALA520156

    Name:
    SID29215362

    Mol. Formula:
    C31H46O2

    M.W.:
    450.71

    Type:
    Small molecule

    AlogP:
    9.16

    Polar Surface Area:
    34.14

    HBA:
    2

    HBD:
    0

    #RO5 Violations:
    1

    #Rotatable Bonds:
    14

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  3. Tetrahydrouridine
    ALA570345

    Name:
    bis(thiophen-2-ylmethanone)-furoxan

    Mol. Formula:
    C12H6N2O4S2

    M.W.:
    306.32

    Type:
    Small molecule

    AlogP:
    1.89

    Polar Surface Area:
    87.11

    HBA:
    7

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.54

    DETAILS
  4. Tetrahydrouridine
    ALA571936

    Name:
    3-cyano-4-(3-hydroxyphenyl)-1,2,5-oxadiazole 2-oxide

    Mol. Formula:
    C9H5N3O3

    M.W.:
    203.16

    Type:
    Small molecule

    AlogP:
    0.55

    Polar Surface Area:
    96.99

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    0

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.68

    DETAILS
  5. Tetrahydrouridine
    ALA576265

    Name:
    4-thienoyl-3-cyanofuroxan

    Mol. Formula:
    C8H3N3O3S

    M.W.:
    221.20

    Type:
    Small molecule

    AlogP:
    0.47

    Polar Surface Area:
    93.83

    HBA:
    6

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.54

    DETAILS
  6. Tetrahydrouridine
    ALA1200589

    Name:
    SID56463238

    Mol. Formula:
    C18H24ClN9O4S3

    M.W.:
    562.10

    Type:
    Small molecule

    AlogP:
    -0.65

    Polar Surface Area:
    172.46

    HBA:
    13

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  7. Tetrahydrouridine
    ALA1200941

    Name:
    SID56320769

    Mol. Formula:
    C12H18Cl2N4OS

    M.W.:
    337.28

    Type:
    Small molecule

    AlogP:
    0.61

    Polar Surface Area:
    75.91

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.79

    DETAILS
  8. Tetrahydrouridine
    ALA1201057

    Name:
    SID49732002

    Mol. Formula:
    C16H25N2NaO5S

    M.W.:
    380.44

    Type:
    Small molecule

    AlogP:
    1.43

    Polar Surface Area:
    129.72

    HBA:
    5

    HBD:
    4

    #RO5 Violations:
    0

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  9. Tetrahydrouridine
    ALA1256360

    Name:
    SID56463178

    Mol. Formula:
    C11H18ClNO3

    M.W.:
    247.72

    Type:
    Small molecule

    AlogP:
    1.13

    Polar Surface Area:
    72.72

    HBA:
    4

    HBD:
    4

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.56

    DETAILS
  10. Tetrahydrouridine
    ALA1256995

    Name:
    SID56322742

    Mol. Formula:
    C23H26ClF3N2OS

    M.W.:
    470.99

    Type:
    Small molecule

    AlogP:
    4.60

    Polar Surface Area:
    26.71

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    0

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS