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DNA topoisomerase I

Name And Classification

ID:  ALA1781

Type:  SINGLE PROTEIN

Synonyms:   5.6.2.1 | DNA topoisomerase 1 | DNA topoisomerase I | TOP1

Organism:  Homo sapiens

Species Group:  Homo sapiens

Protein Target Classification:   Enzyme / Isomerase

Target Relations

ALA IDRelationshipPref NameTarget Type
ALA4106174SUBSET OFTopoisomerase I/IIPROTEIN FAMILY

Target Components

DescriptionRelationshipAccession
DNA topoisomerase 1PROTEINP11387

Associated Active Ligands

  1. Tetrahydrouridine
    ALA9164

    Name:
    Heptanoic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C23H28O6

    M.W.:
    400.47

    Type:
    Small molecule

    AlogP:
    4.64

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  2. Tetrahydrouridine
    ALA8834

    Name:
    Chloro-acetic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C18H17ClO6

    M.W.:
    364.78

    Type:
    Small molecule

    AlogP:
    2.91

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  3. Tetrahydrouridine
    ALA8951

    Name:
    Propionic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C19H20O6

    M.W.:
    344.36

    Type:
    Small molecule

    AlogP:
    3.08

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
  4. Tetrahydrouridine
    ALA403516

    Name:
    Acetic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C18H18O6

    M.W.:
    330.34

    Type:
    Small molecule

    AlogP:
    2.69

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  5. Tetrahydrouridine
    ALA8794

    Name:
    Trichloro-acetic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C18H15Cl3O6

    M.W.:
    433.67

    Type:
    Small molecule

    AlogP:
    4.04

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  6. Tetrahydrouridine
    ALA8806

    Name:
    Butyric acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C20H22O6

    M.W.:
    358.39

    Type:
    Small molecule

    AlogP:
    3.47

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  7. Tetrahydrouridine
    ALA267275

    Name:
    (E)-Pent-2-enoic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C21H22O6

    M.W.:
    370.40

    Type:
    Small molecule

    AlogP:
    3.64

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  8. Tetrahydrouridine
    ALA9148

    Name:
    (2E,4E)-Hexa-2,4-dienoic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C22H22O6

    M.W.:
    382.41

    Type:
    Small molecule

    AlogP:
    3.80

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  9. Tetrahydrouridine
    ALA276448

    Name:
    Pent-4-enoic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C21H22O6

    M.W.:
    370.40

    Type:
    Small molecule

    AlogP:
    3.64

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.43

    DETAILS
  10. Tetrahydrouridine
    ALA266603

    Name:
    (E)-Hex-3-enoic acid (R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-4-methyl-pent-3-enyl ester

    Mol. Formula:
    C22H24O6

    M.W.:
    384.43

    Type:
    Small molecule

    AlogP:
    4.03

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS