KEGG   DRUG: NeratinibHelp
Entry
D08950                      Drug                                   

Name
Neratinib (INN/USAN)
Formula
C30H29ClN6O3
Exact mass
556.199
Mol weight
557.0427
Structure
Mol fileKCF fileDB searchJmolKegDraw
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
  DG01917  Receptor tyrosine kinase inhibitor
Activity
Antineoplastic, Tyrosine kinase inhibitor
Target
EGFR tyrosine kinase [HSA:1956] [KO:K04361];
ERBB2 (HER2) tyrosine kinase [HSA:2064] [KO:K05083]
  Pathway
MAPK signaling pathway
ErbB signaling pathway
Calcium signaling pathway
Cytokine-cytokine receptor interaction
Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Receptor tyrosine kinase
   RTK class I (EGF receptor family)
    EGFR tyrosine kinase
     Neratinib
      D08950  Neratinib (INN/USAN)
    ERBB2 tyrosine kinase
     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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