KEGG   DRUG: BafetinibHelp
Entry
D10202                      Drug                                   

Name
Bafetinib (USAN)
Formula
C30H31F3N8O
Exact mass
576.2573
Mol weight
576.6154
Structure
Mol fileKCF fileDB search
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Efficacy
Antineoplastic, Tyrosine kinase inhibitor
Comment
Oncology, chronic myeloid leukemia
Target
BCR-ABL [HSA:25] [KO:K06619]
LYN [HSA:4067] [KO:K05854]
  Pathway
hsa05220  Chronic myeloid leukemia
Interaction
Drug interaction
Structure map
map07045  Antineoplastics - protein kinases inhibitors
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   SRC family
    LYN
     D10202  Bafetinib (USAN)
   ABL family
    BCR-ABL
     D10202  Bafetinib (USAN)
BRITE hierarchy
Other DBs
CAS: 859212-16-1
PubChem: 163312234
ChEMBL: CHEMBL206834
PDB-CCD: 406[PDBj]
LinkDB All DBs
KCF data Show

ATOM        42
            1   N1b N    14.7700  -14.0000
            2   C5a C    15.9824  -14.7000
            3   C8y C    13.5576  -14.7000
            4   C8y C    17.1779  -14.0096
            5   O5a O    15.9825  -16.0998
            6   C8x C    12.3621  -14.0096
            7   C8y C    11.1496  -14.7095
            8   C8y C    11.1494  -16.1095
            9   C8x C    12.3449  -16.7999
            10  C8x C    13.5574  -16.1000
            11  C1a C     9.9266  -16.8154
            12  N1b N     9.9184  -13.9985
            13  C8y C     8.7215  -14.6895
            14  N5x N     7.5351  -14.0043
            15  C8y C     6.3226  -14.7042
            16  C8x C     6.3224  -16.1042
            17  C8x C     7.5089  -16.7894
            18  N5x N     8.7214  -16.0895
            19  C8y C     5.0915  -13.9932
            20  C8x C     5.0919  -12.6001
            21  N5x N     3.8796  -11.8998
            22  C8x C     2.6670  -12.5995
            23  N5x N     2.6667  -13.9926
            24  C8x C     3.8789  -14.6929
            25  C8x C    18.3653  -14.6951
            26  C8y C    19.5777  -13.9950
            27  C8y C    19.5776  -12.5950
            28  C8x C    18.3903  -11.9096
            29  C8x C    17.1779  -12.6096
            30  C1b C    20.8045  -11.8864
            31  C1d C    20.8090  -14.7060
            32  N1y N    22.0119  -12.5834
            33  C1x C    22.4211  -13.9287
            34  C1y C    23.8337  -13.9535
            35  C1x C    24.2938  -12.6177
            36  C1x C    23.1655  -11.7673
            37  X   F    22.0045  -15.3963
            38  X   F    20.1090  -15.9184
            39  X   F    21.5090  -13.4936
            40  N1c N    24.6141  -15.0689
            41  C1a C    26.0361  -15.0154
            42  C1a C    24.0039  -16.2972
BOND        46
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    3  10 1
            11    8  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27    4  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32    4  29 1
            33   27  30 1
            34   26  31 1
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   32  36 1
            41   31  37 1
            42   31  38 1
            43   31  39 1
            44   34  40 1 #Down
            45   40  41 1
            46   40  42 1

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