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SK-BR-3

Name And Classification

ID:  ALA613834

Type:  CELL-LINE

Organism:  Homo sapiens

Species Group:  Homo sapiens

Name:  SK-BR-3

Description:  SK-BR-3 (Breast adenocarcinoma)

Source tissue:  Breast adenocarcinoma

Source Organism:  Homo sapiens

Source Tax ID:  9606

Cell Line Ontology:  CLO_0009034

Experimental Factor Ontology:  EFO_0001236

Cellosaurus:  CVCL_0033

LiNCS Project:  LCL-1475

Associated Antibodies

NameSpecificationsSpecies reactivityspeciesApplicationView Details

Associated Active Ligands

  1. Tetrahydrouridine
    ALA63175

    Name:
    Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-(3-amino-propylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester

    Mol. Formula:
    C31H46N4O8

    M.W.:
    602.73

    Type:
    Small molecule

    AlogP:
    1.70

    Polar Surface Area:
    192.30

    HBA:
    10

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.16

    DETAILS
  2. Tetrahydrouridine
    ALA332984

    Name:
    Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-21-bromo-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester

    Mol. Formula:
    C29H39BrN2O9

    M.W.:
    639.54

    Type:
    Small molecule

    AlogP:
    3.13

    Polar Surface Area:
    163.48

    HBA:
    9

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  3. Tetrahydrouridine
    ALA331706

    Name:
    Carbamic acid (3E,5Z,9E)-(7S,8S,11S,12R,13S,15R)-22-tert-butyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15-tetramethyl-2,19,25-trioxo-1,22-diaza-tricyclo[15.6.2.0*20,24*]pentacosa-3,5,9,17,20(24)-pentaen-8-yl ester

    Mol. Formula:
    C35H51N3O9

    M.W.:
    657.80

    Type:
    Small molecule

    AlogP:
    3.56

    Polar Surface Area:
    157.93

    HBA:
    10

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  4. Tetrahydrouridine
    ALA406871

    Name:
    Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-{[(E)-4-methyl-piperazin-1-ylimino]-methyl}-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester

    Mol. Formula:
    C35H51N5O9

    M.W.:
    685.82

    Type:
    Small molecule

    AlogP:
    2.01

    Polar Surface Area:
    182.32

    HBA:
    12

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  5. Tetrahydrouridine
    ALA263699

    Name:
    Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-21-(N',N''-diethyl-guanidino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,6,10,18,20,22-heptaen-9-yl ester

    Mol. Formula:
    C34H49N7O7

    M.W.:
    667.81

    Type:
    Small molecule

    AlogP:
    2.58

    Polar Surface Area:
    198.32

    HBA:
    10

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.13

    DETAILS
  6. Tetrahydrouridine
    ALA126225

    Name:
    Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-21-(N',N''-dimethyl-guanidino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,10,18,20,22-hexaen-9-yl ester

    Mol. Formula:
    C32H47N7O7

    M.W.:
    641.77

    Type:
    Small molecule

    AlogP:
    2.02

    Polar Surface Area:
    198.32

    HBA:
    10

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.13

    DETAILS
  7. Tetrahydrouridine
    ALA339471

    Name:
    Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-21-(N',N''-dimethyl-guanidino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,6,10,18,20,22-heptaen-9-yl ester

    Mol. Formula:
    C32H45N7O7

    M.W.:
    639.75

    Type:
    Small molecule

    AlogP:
    1.80

    Polar Surface Area:
    198.32

    HBA:
    10

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.13

    DETAILS
  8. Tetrahydrouridine
    ALA419417

    Name:
    Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-21-[(azetidine-1-carboximidoyl)-amino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,10,18,20,22-hexaen-9-yl ester

    Mol. Formula:
    C33H47N7O7

    M.W.:
    653.78

    Type:
    Small molecule

    AlogP:
    2.25

    Polar Surface Area:
    203.52

    HBA:
    10

    HBD:
    4

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  9. Tetrahydrouridine
    ALA125767

    Name:
    Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-19-(3-amino-azetidin-1-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester

    Mol. Formula:
    C31H46N4O8

    M.W.:
    602.73

    Type:
    Small molecule

    AlogP:
    1.63

    Polar Surface Area:
    183.51

    HBA:
    10

    HBD:
    4

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  10. Tetrahydrouridine
    ALA338892

    Name:
    Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-19-(2-hydroxy-ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester

    Mol. Formula:
    C30H45N3O9

    M.W.:
    591.70

    Type:
    Small molecule

    AlogP:
    1.57

    Polar Surface Area:
    186.51

    HBA:
    10

    HBD:
    5

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS