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Trypanosoma brucei brucei

Name And Classification

ID:  ALA612851

Type:  ORGANISM

Organism:  Trypanosoma brucei brucei

Species Group:  Trypanosoma brucei brucei

Associated Active Ligands

  1. Tetrahydrouridine
    ALA64890

    Name:
    2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(octyloxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid octyl ester

    Mol. Formula:
    C40H57N5O12S

    M.W.:
    831.99

    Type:
    Small molecule

    AlogP:
    7.08

    Polar Surface Area:
    235.41

    HBA:
    13

    HBD:
    3

    #RO5 Violations:
    3

    #Rotatable Bonds:
    30

    Passes Ro3:
    N

    QED Weighted:
    0.02

    DETAILS
  2. Tetrahydrouridine
    ALA64892

    Name:
    2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(hexyloxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid hexyl ester

    Mol. Formula:
    C36H49N5O12S

    M.W.:
    775.88

    Type:
    Small molecule

    AlogP:
    5.52

    Polar Surface Area:
    235.41

    HBA:
    13

    HBD:
    3

    #RO5 Violations:
    3

    #Rotatable Bonds:
    26

    Passes Ro3:
    N

    QED Weighted:
    0.03

    DETAILS
  3. Tetrahydrouridine
    ALA292501

    Name:
    2-Benzyloxycarbonylamino-4-[1-(cyclohexyloxycarbonylmethyl-carbamoyl)-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid cyclohexyl ester

    Mol. Formula:
    C36H45N5O12S

    M.W.:
    771.85

    Type:
    Small molecule

    AlogP:
    5.02

    Polar Surface Area:
    235.41

    HBA:
    13

    HBD:
    3

    #RO5 Violations:
    3

    #Rotatable Bonds:
    18

    Passes Ro3:
    N

    QED Weighted:
    0.06

    DETAILS
  4. Tetrahydrouridine
    ALA327520

    Name:
    2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(pentyloxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid pentyl ester

    Mol. Formula:
    C34H45N5O12S

    M.W.:
    747.82

    Type:
    Small molecule

    AlogP:
    4.74

    Polar Surface Area:
    235.41

    HBA:
    13

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    24

    Passes Ro3:
    N

    QED Weighted:
    0.03

    DETAILS
  5. Tetrahydrouridine
    ALA101653

    Name:
    2-Amino-4-[1-(butoxycarbonylmethyl-carbamoyl)-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid butyl ester

    Mol. Formula:
    C24H35N5O10S

    M.W.:
    585.64

    Type:
    Small molecule

    AlogP:
    1.99

    Polar Surface Area:
    223.10

    HBA:
    12

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    19

    Passes Ro3:
    N

    QED Weighted:
    0.07

    DETAILS
  6. Tetrahydrouridine
    ALA101725

    Name:
    2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(propoxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid

    Mol. Formula:
    C27H31N5O12S

    M.W.:
    649.64

    Type:
    Small molecule

    AlogP:
    2.31

    Polar Surface Area:
    246.41

    HBA:
    12

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    18

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  7. Tetrahydrouridine
    ALA101200

    Name:
    2-Benzyloxycarbonylamino-4-[2-(2,4-dinitro-phenylsulfanyl)-1-(isopropoxycarbonylmethyl-carbamoyl)-ethylcarbamoyl]-butyric acid

    Mol. Formula:
    C27H31N5O12S

    M.W.:
    649.64

    Type:
    Small molecule

    AlogP:
    2.31

    Polar Surface Area:
    246.41

    HBA:
    12

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    17

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  8. Tetrahydrouridine
    ALA263018

    Name:
    2-Benzyloxycarbonylamino-4-[1-(carboxymethyl-carbamoyl)-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid butyl ester

    Mol. Formula:
    C28H33N5O12S

    M.W.:
    663.66

    Type:
    Small molecule

    AlogP:
    2.70

    Polar Surface Area:
    246.41

    HBA:
    12

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    19

    Passes Ro3:
    N

    QED Weighted:
    0.06

    DETAILS
  9. Tetrahydrouridine
    ALA317381

    Name:
    2-Benzyloxycarbonylamino-4-{2-(2,4-dinitro-phenylsulfanyl)-1-[(2-methoxy-ethoxycarbonylmethyl)-carbamoyl]-ethylcarbamoyl}-butyric acid 2-methoxy-ethyl ester

    Mol. Formula:
    C30H37N5O14S

    M.W.:
    723.71

    Type:
    Small molecule

    AlogP:
    1.65

    Polar Surface Area:
    253.87

    HBA:
    15

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    22

    Passes Ro3:
    N

    QED Weighted:
    0.04

    DETAILS
  10. Tetrahydrouridine
    ALA101011

    Name:
    2-Benzyloxycarbonylamino-4-[1-[(1,3-dimethyl-butoxycarbonylmethyl)-carbamoyl]-2-(2,4-dinitro-phenylsulfanyl)-ethylcarbamoyl]-butyric acid 1,3-dimethyl-butyl ester

    Mol. Formula:
    C36H49N5O12S

    M.W.:
    775.88

    Type:
    Small molecule

    AlogP:
    5.23

    Polar Surface Area:
    235.41

    HBA:
    13

    HBD:
    3

    #RO5 Violations:
    3

    #Rotatable Bonds:
    22

    Passes Ro3:
    N

    QED Weighted:
    0.05

    DETAILS