KEGG   DRUG: Buparlisib hydrochlorideHelp
Entry
D10609                      Drug                                   

Name
Buparlisib hydrochloride (JAN/USAN)
Formula
C18H21F3N6O2. HCl
Exact mass
446.1445
Mol weight
446.8545
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
     D10609  Buparlisib hydrochloride (JAN/USAN)
BRITE hierarchy
Other DBs
CAS: 1312445-63-8
PubChem: 254741570
ChEMBL: CHEMBL2364604
LinkDB All DBs
KCF data Show

ATOM        30
            1   C1x C    15.2878  -12.0105
            2   C1x C    15.2878  -13.4071
            3   N1y N    16.4749  -14.1054
            4   C1x C    17.7319  -13.4071
            5   C1x C    17.7319  -12.0105
            6   O2x O    16.4749  -11.3121
            7   C8y C    16.4749  -15.5021
            8   N5x N    15.2878  -16.2004
            9   C8y C    15.2878  -17.5970
            10  C8x C    16.4749  -18.2954
            11  C8y C    17.7319  -17.5970
            12  N5x N    17.7319  -16.2004
            13  N1y N    14.1007  -18.2954
            14  C1x C    12.9136  -17.5970
            15  C1x C    11.6565  -18.2954
            16  O2x O    11.6565  -19.6920
            17  C1x C    12.8437  -20.3903
            18  C1x C    14.1007  -19.6920
            19  C8y C    18.9191  -18.2954
            20  C8y C    18.9191  -19.6920
            21  C8x C    20.1761  -20.3903
            22  C8y C    21.3632  -19.6920
            23  N5x N    21.3632  -18.2954
            24  C8x C    20.1761  -17.5970
            25  C1d C    17.7319  -20.3903
            26  N1a N    22.5503  -20.3903
            27  X   F    18.4319  -21.6027
            28  X   F    17.0319  -19.1778
            29  X   F    16.5195  -21.0903
            30  X   Cl   25.5531  -16.4099
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   22  26 1
            30   25  27 1
            31   25  28 1
            32   25  29 1

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