KEGG   DRUG: EntinostatHelp
Entry
D09338                      Drug                                   

Name
Entinostat (USAN/INN)
Formula
C21H20N4O3
Exact mass
376.1535
Mol weight
376.4085
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Antineoplastic, Histone deacetylase inhibitor
Target
  Pathway
hsa04110  Cell cycle
hsa04330  Notch signaling pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Histone deacetylase
    HDAC
     D09338  Entinostat (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 209783-80-2
PubChem: 96026018
ChEBI: 132082
ChEMBL: CHEMBL27759
LigandBox: D09338
LinkDB All DBs
KCF data Show

ATOM        28
            1   O7a O    17.5700  -22.1900
            2   C7a C    18.7824  -22.8900
            3   C1b C    16.3576  -22.8900
            4   N1b N    19.9779  -22.1996
            5   O6a O    18.7825  -24.2898
            6   C8y C    15.1621  -22.1996
            7   C8x C    15.1620  -20.7903
            8   N5x N    13.9496  -20.0903
            9   C8x C    12.7372  -20.7903
            10  C8x C    12.7372  -22.1997
            11  C8x C    13.9496  -22.8996
            12  C1b C    21.1653  -22.8851
            13  C8y C    22.3565  -22.1971
            14  C8x C    23.5460  -22.8838
            15  C8x C    24.7584  -22.1838
            16  C8y C    24.7584  -20.7838
            17  C8x C    23.5689  -20.0971
            18  C8x C    22.3565  -20.7971
            19  C5a C    25.9841  -20.0758
            20  N1b N    27.1921  -20.7730
            21  O5a O    25.9838  -18.6901
            22  C8y C    28.3730  -20.0910
            23  C8y C    29.5677  -20.7807
            24  C8x C    30.7802  -20.0807
            25  C8x C    30.7801  -18.6807
            26  C8x C    29.5854  -17.9910
            27  C8x C    28.3730  -18.6910
            28  N1a N    29.5680  -22.1897
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    4  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   16  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   23  28 1

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