KEGG   DRUG: D08950Help
Entry
D08950                      Drug                                   
Name
Neratinib (INN/USAN)
Formula
C30H29ClN6O3
Exact mass
556.199
Mol weight
557.0427
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of cancer, Antineoplastic
Target
EGFR tyrosine kinase inhibitor [HSA:1956] [KO:K04361];
ERBB2 tyrosine kinase inhibitor [HSA:2064] [KO:K05083]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa04020  Calcium signaling pathway
hsa04060  Cytokine-cytokine receptor interaction
hsa05200  Pathways in cancer  
 
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Receptor tyrosine kinase
   RTK class I (EGF receptor family)
    EGFR tyrosine kinase [HSA:1956] [KO:K04361]
     Neratinib
      D08950  Neratinib (INN/USAN)
    ERBB2 tyrosine kinase [HSA:2064] [KO:K05083]
     Neratinib
      D08950  Neratinib (INN/USAN)
BRITE hierarchy
Other DBs
CAS: 
698387-09-6
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        40
            1   C8y C    26.1800  -14.2100
            2   C8y C    26.1800  -12.8100
            3   C8x C    24.9900  -12.1100
            4   C8y C    23.7300  -12.8100
            5   C8y C    23.7300  -14.2100
            6   C8x C    24.9900  -14.9100
            7   N5x N    22.5400  -12.1100
            8   C8x C    21.3500  -12.8100
            9   C8y C    21.3500  -14.2100
            10  C8y C    22.5400  -14.9100
            11  O2a O    27.3700  -11.6900
            12  N1b N    27.3700  -15.4000
            13  C5a C    28.5600  -14.7000
            14  C2b C    29.7500  -15.4000
            15  C2b C    30.9400  -14.7000
            16  C1b C    32.1300  -15.4000
            17  N1c N    33.3200  -14.7000
            18  O5a O    28.5600  -13.3000
            19  C1a C    34.4400  -15.4000
            20  C1a C    33.3200  -13.3000
            21  N1b N    22.5400  -16.3100
            22  C8y C    23.7300  -17.0100
            23  C3b C    20.2300  -14.9100
            24  N3a N    18.9700  -15.6100
            25  C8x C    24.9200  -16.3100
            26  C8x C    26.1800  -17.0100
            27  C8y C    26.1800  -18.3400
            28  C8y C    24.9900  -19.0400
            29  C8x C    23.7300  -18.3400
            30  X   Cl   24.9900  -20.4400
            31  C1b C    28.5600  -12.3900
            32  C1a C    29.8200  -11.6900
            33  O2a O    27.3924  -19.0400
            34  C1b C    28.6049  -18.3400
            35  C8y C    29.8173  -19.0400
            36  N5x N    29.8173  -20.4400
            37  C8x C    31.0297  -21.1400
            38  C8x C    32.2422  -20.4400
            39  C8x C    32.2422  -19.0400
            40  C8x C    31.0297  -18.3400
BOND        43
            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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   13  18 2
            20   17  19 1
            21   17  20 1
            22   10  21 1
            23   21  22 1
            24    9  23 1
            25   23  24 3
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
            32   28  30 1
            33   11  31 1
            34   31  32 1
            35   27  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1

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