KEGG   DRUG: DacomitinibHelp
Entry
D09883                      Drug                                   

Name
Dacomitinib (USAN/INN)
Product
Formula
C24H25ClFN5O2
Exact mass
469.1681
Mol weight
469.939
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Remark
Chemical structure group: DG01793
Product (DG01793): D09883<US>
Efficacy
Antineoplastic, Receptor tyrosine kinase inhibitor
Target
EGFR [HSA:1956] [KO:K04361]
ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
ERBB4 (HER4) [HSA:2066] [KO:K05085]
  Pathway
hsa04012  ErbB signaling pathway
hsa04020  Calcium signaling pathway
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Receptor tyrosine kinases (RTK)
   EGFR family
    EGFR
     D09883  Dacomitinib (USAN/INN) <US>
    ERBB2 (HER2, CD340)
     D09883  Dacomitinib (USAN/INN) <US>
    ERBB4 (HER4)
     D09883  Dacomitinib (USAN/INN) <US>
BRITE hierarchy
Other DBs
CAS: 1110813-31-4
PubChem: 135626635
ChEBI: 132268
ChEMBL: CHEMBL2110732
PDB-CCD: 1C9[PDBj]
LigandBox: D09883
LinkDB All DBs
KCF data Show

ATOM        33
            1   C8y C    23.2400  -23.8000
            2   C8y C    23.2400  -25.2000
            3   C8x C    24.4524  -25.9000
            4   C8y C    25.6649  -25.2000
            5   C8y C    25.6649  -23.8000
            6   C8x C    24.4524  -23.1000
            7   C8y C    26.8773  -25.9000
            8   N5x N    28.0897  -25.2000
            9   C8x C    28.0897  -23.8000
            10  N5x N    26.8773  -23.1000
            11  N1b N    22.0276  -25.9000
            12  C5a C    22.0276  -27.3000
            13  O2a O    22.0276  -23.1000
            14  C1a C    20.8321  -23.7904
            15  C2b C    20.8321  -27.9904
            16  O5a O    23.2568  -28.0097
            17  C2b C    19.6447  -27.3049
            18  C1b C    18.4535  -27.9929
            19  N1y N    17.2640  -27.3062
            20  C1x C    17.2638  -25.9002
            21  C1x C    16.0513  -25.2004
            22  C1x C    14.8390  -25.9005
            23  C1x C    14.8391  -27.3065
            24  C1x C    16.0516  -28.0063
            25  N1b N    26.8773  -27.3000
            26  C8y C    28.0918  -28.0012
            27  C8x C    28.0917  -29.3998
            28  C8x C    29.3042  -30.0999
            29  C8y C    30.5166  -29.3999
            30  C8y C    30.5166  -28.0012
            31  C8x C    29.3042  -27.3012
            32  X   Cl   31.7321  -27.2994
            33  X   F    31.7316  -30.1014
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14    1  13 1
            15   13  14 1
            16   12  15 1
            17   12  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27    7  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
            35   30  32 1
            36   29  33 1

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