KEGG   DRUG: LubeluzoleHelp
Entry
D04789                      Drug                                   

Name
Lubeluzole (USAN/INN);
Prosynap (TN)
Formula
C22H25F2N3O2S
Exact mass
433.1636
Mol weight
433.5146
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Stroke treatment, Calmodulin inhibitor
Target
CALM [HSA:801 805 808 810 91860 51806 163688] [KO:K02183]
  Pathway
ko04020  Calcium signaling pathway
ko04070  Phosphatidylinositol signaling system
ko04270  Vascular smooth muscle contraction
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Signaling molecules
   Calcium signaling
    CALM
     D04789  Lubeluzole (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 144665-07-6
PubChem: 47206599
ChEMBL: CHEMBL281724
LigandBox: D04789
NIKKAJI: J615.844G
LinkDB All DBs
KCF data Show

ATOM        30
            1   C8x C    12.0400  -18.2000
            2   C8x C    12.0400  -16.8000
            3   C8x C    13.2300  -16.1000
            4   C8y C    14.4900  -16.8000
            5   C8y C    14.4900  -18.2000
            6   C8x C    13.2300  -18.9000
            7   S2x S    15.8200  -16.3800
            8   C8y C    16.5900  -17.5000
            9   N5x N    15.8200  -18.6200
            10  N1c N    17.9900  -17.5000
            11  C1y C    18.6900  -18.7124
            12  C1a C    18.6900  -16.2876
            13  C1x C    17.9996  -19.9079
            14  C1x C    18.6995  -21.1204
            15  N1y N    20.0995  -21.1206
            16  C1x C    20.7899  -19.9251
            17  C1x C    20.0900  -18.7126
            18  C1b C    20.8054  -22.3434
            19  C1c C    22.1899  -22.3432
            20  O1a O    22.8844  -23.5457
            21  C1b C    22.8956  -21.1208
            22  O2a O    24.2899  -21.1208
            23  C8y C    24.9816  -19.9227
            24  C8x C    26.3897  -19.9226
            25  C8y C    27.0896  -18.7101
            26  C8y C    26.3895  -17.4977
            27  C8x C    24.9813  -17.4979
            28  C8x C    24.2814  -18.7104
            29  X   F    27.0885  -16.2867
            30  X   F    28.4899  -18.7100
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1 #Up
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   25  30 1

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