KEGG   DRUG: DasatinibHelp
Entry
D03658                      Drug                                   

Name
Dasatinib (INN)
Formula
C22H26ClN7O2S
Exact mass
487.1557
Mol weight
488.0055
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG02021  Src inhibitor
Other
 DG02022  Non-receptor tyrosine kinase inhibitor
  DG02021  Src inhibitor
Remark
ATC code: 
Chemical group: 
Activity
Antineoplastic, Tyrosine kinase inhibitor
Comment
Indication: Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML), Philadelphia chromosome-positive acute lymphoblastic leukemia (Ph+ ALL)
Target
BCR-ABL [HSA:25] [KO:K06619];
KIT (CD117) [HSA:3815] [KO:K05091];
SRC [HSA:6714] [KO:K05704];
LCK [HSA:3932] [KO:K05856];
YES [HSA:7525] [KO:K05705];
FYN [HSA:2534] [KO:K05703];
EPHA2 [HSA:1969] [KO:K05103];
PDGFRB [HSA:5159] [KO:K05089]
  Pathway
MAPK signaling pathway
ErbB signaling pathway
Calcium signaling pathway
Cytokine-cytokine receptor interaction
VEGF signaling pathway
Pathways in cancer
Chronic myeloid leukemia
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551], FMO3 [HSA:2328], UGT [KO:K00699]
Interaction
Genomic biomarker: BCR-ABL [HSA:613 25]
Drug interaction
Structure map
Antineoplastics - protein kinases inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE06 Dasatinib
      D03658  Dasatinib (INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Dasatinib
    D03658  Dasatinib (INN)
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Receptor tyrosine kinase
   RTK class III (PDGF receptor family)
    PDGFRB tyrosine kinase
     Dasatinib
      D03658  Dasatinib (INN)
    c-KIT tyrosine kinase
     Dasatinib
      D03658  Dasatinib (INN)
   RTK class VIII (EPH receptor family)
    Eph receptor A2
     Dasatinib
      D03658  Dasatinib (INN)
 Protein kinases
  Tyrosine protein kinases
   Abl family
    BCR-ABL
     Dasatinib
      D03658  Dasatinib (INN)
     Dasatinib
      D03658  Dasatinib (INN)
   Src family
    tyrosine-protein kinase Fyn
     Dasatinib
      D03658  Dasatinib (INN)
    lymphocyte cell-specific protein tyrosine kinase
     Dasatinib
      D03658  Dasatinib (INN)
    tyrosine-protein kinase Src
     Dasatinib
      D03658  Dasatinib (INN)
    tyrosine-protein kinase Yes
     Dasatinib
      D03658  Dasatinib (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP substrates
  CYP3A
   Dasatinib
    D03658  Dasatinib (INN)
BRITE hierarchy
Other DBs
CAS: 
302962-49-8
PubChem: 
ChEBI: 
ChEMBL: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        33
            1   C8y C    29.9758  -20.2312
            2   N5x N    29.9758  -21.6365
            3   C8y C    31.1928  -22.3391
            4   N5x N    32.4099  -21.6365
            5   C8y C    32.4099  -20.2312
            6   C8x C    31.1928  -19.5285
            7   N1b N    28.7588  -19.5285
            8   N1y N    33.6457  -19.5175
            9   C1a C    31.1928  -23.7443
            10  C1x C    34.8554  -20.2158
            11  C1x C    36.0723  -19.5131
            12  N1y N    36.0723  -18.1078
            13  C1x C    34.8626  -17.4094
            14  C1x C    33.6456  -18.1122
            15  C8y C    27.5611  -20.2171
            16  S2x S    26.4562  -19.3972
            17  C8y C    25.3351  -20.1946
            18  C8x C    25.7470  -21.5073
            19  N5x N    27.1227  -21.5212
            20  C5a C    24.1269  -19.5122
            21  N1b N    22.9324  -20.2145
            22  O5a O    24.1153  -18.0801
            23  C8y C    21.6793  -19.5047
            24  C8y C    21.6676  -18.0848
            25  C8x C    20.4448  -17.3923
            26  C8x C    19.2336  -18.1050
            27  C8x C    19.2453  -19.5249
            28  C8y C    20.4681  -20.2175
            29  X   Cl   22.8702  -17.3774
            30  C1a C    20.4093  -21.5897
            31  C1b C    37.2948  -17.4017
            32  C1b C    38.5114  -18.1038
            33  O1a O    39.6948  -17.4204
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16    7  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   17  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1
            33   28  30 1
            34   12  31 1
            35   31  32 1
            36   32  33 1

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