KEGG   DRUG: Duvelisib hydrateHelp
Entry
D11658                      Drug                                   

Name
Duvelisib hydrate (JAN)
Formula
C22H17ClN6O. H2O
Exact mass
434.1258
Mol weight
434.8783
Structure
Mol fileKCF fileDB search
Remark
Chemical structure group: DG03073
Product (DG03073): D10555<US>
Efficacy
Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
Target
PIK3CD [HSA:5293] [KO:K00922]
PIK3CG [HSA:5294] [KO:K21289]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Phosphotransferase
    PIK3CD
     D11658  Duvelisib hydrate (JAN)
    PIK3CG
     D11658  Duvelisib hydrate (JAN)
BRITE hierarchy
KCF data Show

ATOM        31
            1   N5x N    18.8248  -19.6646
            2   C8x C    18.8248  -21.0642
            3   N5x N    20.0145  -21.7640
            4   C8y C    21.2042  -21.0642
            5   C8y C    21.2042  -19.6646
            6   C8y C    20.0145  -18.9648
            7   N5x N    22.5338  -21.4841
            8   C8x C    23.3736  -20.3644
            9   N4x N    22.5338  -19.1748
            10  N1b N    20.0145  -17.5652
            11  C1c C    18.8248  -16.8654
            12  C1a C    17.5652  -17.4952
            13  C8y C    18.8248  -15.4658
            14  C8x C    20.0145  -14.7660
            15  C8y C    20.0145  -13.3663
            16  C8y C    18.8248  -12.6665
            17  C8y C    17.5652  -13.3663
            18  N4y N    17.5652  -14.7660
            19  C8y C    16.3755  -15.4658
            20  C8x C    15.1159  -14.7660
            21  C8x C    13.9262  -15.4658
            22  C8x C    13.9262  -16.8654
            23  C8x C    15.1159  -17.5652
            24  C8x C    16.3755  -16.8654
            25  C8x C    21.2042  -12.6665
            26  C8x C    21.2042  -11.2669
            27  C8x C    20.0145  -10.5671
            28  C8y C    18.8248  -11.2669
            29  O5x O    16.3755  -12.6665
            30  X   Cl   17.5652  -10.5671
            31  O0  O    24.3600  -15.6100
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1 #Up
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  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   15  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   16  28 2
            33   17  29 2
            34   28  30 1

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