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Alpha-chymotrypsin

Name And Classification

ID:  ALA3314

Type:  SINGLE PROTEIN

Synonyms:   3.4.21.1 | Chymotrypsin A chain A | Chymotrypsin A chain B | Chymotrypsin A chain C | Chymotrypsinogen A

Organism:  Bos taurus

Species Group:  Bos taurus

Protein Target Classification:   Enzyme / Protease / Serine protease / Serine protease PA clan / Serine protease S1A subfamily

Target Components

DescriptionRelationshipAccession
Chymotrypsinogen APROTEINP00766

Associated Active Ligands

  1. Tetrahydrouridine
    ALA13236

    Name:
    2-Amino-N-(4-nitro-phenyl)-3-phenyl-propionamide

    Mol. Formula:
    C15H15N3O3

    M.W.:
    285.30

    Type:
    Small molecule

    AlogP:
    2.10

    Polar Surface Area:
    98.26

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  2. Tetrahydrouridine
    ALA13058

    Name:
    N-(1-Benzyl-3-methanesulfonyl-allyl)-acetamide

    Mol. Formula:
    C13H17NO3S

    M.W.:
    267.35

    Type:
    Small molecule

    AlogP:
    1.29

    Polar Surface Area:
    63.24

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    0

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.87

    DETAILS
  3. Tetrahydrouridine
    ALA13056

    Name:
    N-(2-Phenyl-1-thiocarbamoyl-ethyl)-acetamide

    Mol. Formula:
    C11H14N2OS

    M.W.:
    222.31

    Type:
    Small molecule

    AlogP:
    1.64

    Polar Surface Area:
    52.95

    HBA:
    2

    HBD:
    3

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  4. Tetrahydrouridine
    ALA13246

    Name:
    N-(Benzyl-cyano-methyl)-acetamide

    Mol. Formula:
    C11H12N2O

    M.W.:
    188.23

    Type:
    Small molecule

    AlogP:
    1.26

    Polar Surface Area:
    52.89

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    0

    #Rotatable Bonds:
    3

    Passes Ro3:
    Y

    QED Weighted:
    0.78

    DETAILS
  5. Tetrahydrouridine
    ALA13357

    Name:
    6-Chloromethyl-2-oxo-2H-chromene-3-carboxylic acid phenyl ester

    Mol. Formula:
    C17H11ClO4

    M.W.:
    314.72

    Type:
    Small molecule

    AlogP:
    3.75

    Polar Surface Area:
    56.51

    HBA:
    4

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
  6. Tetrahydrouridine
    ALA280444

    Name:
    Benzenesulfonic acid 1-methyl-2-oxo-propyl ester

    Mol. Formula:
    C10H12O4S

    M.W.:
    228.27

    Type:
    Small molecule

    AlogP:
    1.37

    Polar Surface Area:
    60.44

    HBA:
    4

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.73

    DETAILS
  7. Tetrahydrouridine
    ALA14566

    Name:
    Toluene-4-sulfonic acid 1-benzyl-2-oxo-propyl ester

    Mol. Formula:
    C17H18O4S

    M.W.:
    318.39

    Type:
    Small molecule

    AlogP:
    2.90

    Polar Surface Area:
    60.44

    HBA:
    4

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.77

    DETAILS
  8. Tetrahydrouridine
    ALA279866

    Name:
    Methanesulfonic acid 1-benzyl-2-oxo-propyl ester

    Mol. Formula:
    C11H14O4S

    M.W.:
    242.30

    Type:
    Small molecule

    AlogP:
    1.16

    Polar Surface Area:
    60.44

    HBA:
    4

    HBD:
    0

    #RO5 Violations:
    0

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.73

    DETAILS
  9. Tetrahydrouridine
    ALA16873

    Name:
    6-(2-Benzyloxycarbonylamino-3-phenyl-propionylamino)-1-methyl-quinolinium

    Mol. Formula:
    C27H26N3O3+

    M.W.:
    440.52

    Type:
    Small molecule

    AlogP:
    4.14

    Polar Surface Area:
    71.31

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    0

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  10. Tetrahydrouridine
    ALA31523

    Name:
    Borinic acid derivative

    Mol. Formula:
    C10H15BO

    M.W.:
    162.04

    Type:
    Small molecule

    DETAILS