KEGG   DRUG: LeniolisibHelp
Entry
D11158                      Drug                                   

Name
Leniolisib (USAN/INN)
Formula
C21H25F3N6O2
Exact mass
450.1991
Mol weight
450.4574
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02927
Efficacy
Immunomodulator, Phosphatidylinositol 3-kinase inhibitor
Comment
Treatment of APDS, lymphadenopathy and immunodeficiency
Target
PIK3C [HSA:5290 5291 5293] [KO:K00922]
  Pathway
hsa00562  Inositol phosphate metabolism
hsa04151  PI3K-Akt signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Phosphotransferase
    PIK3C
     D11158  Leniolisib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 1354690-24-6
PubChem: 376219082
ChEMBL: CHEMBL3643413
PDB-CCD: 9NQ[PDBj]
KCF data Show

ATOM        32
            1   C8y C    15.6100  -13.7200
            2   C8y C    15.6100  -12.3200
            3   N5x N    14.4200  -11.6200
            4   C8x C    13.1600  -12.3200
            5   N5x N    13.1600  -13.7200
            6   C8y C    14.4200  -14.4200
            7   C1x C    16.8000  -14.4200
            8   N1y N    18.0600  -13.7200
            9   C1x C    18.0600  -12.3200
            10  C1x C    16.8000  -11.6200
            11  C8y C    19.2500  -14.4200
            12  C8x C    19.2500  -15.8200
            13  N5x N    20.5100  -16.5200
            14  C8y C    21.7000  -15.8200
            15  C8y C    21.7000  -14.4200
            16  C8x C    20.5100  -13.7200
            17  O2a O    22.8900  -16.5200
            18  C1a C    24.0800  -15.8200
            19  C1d C    22.8900  -13.7200
            20  X   F    24.1500  -13.0200
            21  X   F    23.5900  -14.9100
            22  X   F    22.1900  -12.5300
            23  N1b N    14.4200  -15.8200
            24  C1y C    15.6100  -16.5200
            25  C1x C    15.1900  -17.8500
            26  N1y N    16.3100  -18.6900
            27  C1x C    17.4300  -17.8500
            28  C1x C    17.0100  -16.5200
            29  C5a C    16.3100  -20.0900
            30  C1b C    17.5000  -20.7900
            31  O5a O    15.1200  -20.7900
            32  C1a C    18.6900  -20.0900
BOND        35
            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     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19   14  17 1
            20   17  18 1
            21   15  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25    6  23 1
            26   24  23 1 #Up
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   26  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1

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