KEGG   DRUG: BuparlisibHelp
Entry
D10584                      Drug                                   

Name
Buparlisib (USAN/INN)
Formula
C18H21F3N6O2
Exact mass
410.1678
Mol weight
410.3936
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01823
Efficacy
Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
Target
PIK3C [HSA:5290 5291 5293] [KO:K00922]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Phosphotransferase
    PIK3C
     D10584  Buparlisib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 944396-07-0
PubChem: 254741546
ChEMBL: CHEMBL2017974
PDB-CCD: SD5[PDBj]
LinkDB All DBs
KCF data Show

ATOM        29
            1   C1x C    15.3293  -11.7595
            2   C1x C    15.3293  -13.1594
            3   N1y N    16.5416  -13.8593
            4   C1x C    17.7540  -13.1594
            5   C1x C    17.7540  -11.7595
            6   O2x O    16.5416  -11.0595
            7   C8y C    16.5416  -15.2590
            8   N5x N    15.3125  -15.9689
            9   C8y C    15.3127  -17.3688
            10  C8x C    16.5251  -18.0686
            11  C8y C    17.7542  -17.3588
            12  N5x N    17.7540  -15.9589
            13  N1y N    14.1171  -18.0592
            14  C1x C    12.9214  -17.3689
            15  C1x C    11.7091  -18.0688
            16  O2x O    11.7091  -19.4687
            17  C1x C    12.9047  -20.1591
            18  C1x C    14.1171  -19.4591
            19  C8y C    18.9854  -18.0696
            20  C8y C    18.9852  -19.4588
            21  C8x C    20.1975  -20.1589
            22  C8y C    21.4099  -19.4591
            23  N5x N    21.4100  -18.0698
            24  C8x C    20.1978  -17.3698
            25  C1d C    17.7606  -20.1657
            26  X   F    17.0607  -18.9534
            27  X   F    18.4606  -21.3781
            28  X   F    16.5483  -20.8656
            29  N1a N    22.6288  -20.1631
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   11  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
            32   22  29 1

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