KEGG   DRUG: D03497Help
Entry
D03497                      Drug                                   

Name
Cilengitide (USAN/INN)
Formula
C27H40N8O7
Exact mass
588.302
Mol weight
588.6559
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Angiogenesis inhibitor
Target
alphav/beta3 integrin inhibitor [HSA:3685 3690] [KO:K06487 K06493];
alphav/beta5 integrin inhibitor [HSA:3685 3693] [KO:K06487 K06588]
  Pathway
hsa04510  Focal adhesion
hsa04512  ECM-receptor interaction
hsa04514  Cell adhesion molecules (CAMs)  
 
Brite
Target-based classification of drugs [BR:br08310]
 Others
  Cell adhesion molecules (CAMs)
   integrin alphav/beta3 (VNR)
    Cilengitide
     D03497  Cilengitide (USAN/INN)
   integrin alphav/beta5
    Cilengitide
     D03497  Cilengitide (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
188968-51-6
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        42
            1   C1x C    17.7800  -12.2500
            2   N1x N    17.7800  -13.6500
            3   N1x N    20.2049  -12.2500
            4   C5x C    18.9924  -11.5500
            5   C5x C    16.5676  -14.3500
            6   C1y C    16.5676  -15.7500
            7   N1x N    17.7800  -16.4500
            8   C5x C    17.7800  -17.8500
            9   C1y C    18.9924  -18.5500
            10  N1y N    20.2049  -17.8500
            11  C5x C    20.2049  -16.4500
            12  C1y C    21.4360  -15.7390
            13  N1x N    21.4357  -14.3501
            14  O5x O    18.9924  -10.1502
            15  O5x O    15.3721  -13.6596
            16  O5x O    16.5676  -18.5500
            17  O5x O    19.0114  -15.7608
            18  C1b C    15.3721  -16.4404
            19  C1b C    14.1847  -15.7549
            20  C1b C    12.9935  -16.4429
            21  N1b N    11.8040  -15.7562
            22  C2c C    10.6139  -16.4435
            23  N1a N     9.4238  -15.7565
            24  N2a N    10.6139  -17.8498
            25  C1c C    18.9924  -19.9498
            26  C1a C    17.7632  -20.6597
            27  C1a C    20.1880  -20.6402
            28  C1a C    21.4360  -18.5610
            29  C1b C    22.9912  -16.7846
            30  C8y C    24.1735  -16.1018
            31  C8x C    25.3675  -16.7912
            32  C8x C    26.5799  -16.0911
            33  C8x C    26.5799  -14.6911
            34  C8x C    25.3859  -14.0018
            35  C8x C    24.1735  -14.7018
            36  C1y C    21.4360  -11.5390
            37  C5x C    22.6362  -13.6566
            38  O5x O    23.9610  -14.0171
            39  C1b C    21.7996  -10.2024
            40  C6a C    23.1213   -9.8539
            41  O6a O    24.1045  -10.8451
            42  O6a O    23.4832   -8.5235
BOND        43
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    4  14 2
            14    5  15 2
            15    8  16 2
            16   11  17 2
            17    6  18 1 #Up
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    9  25 1 #Up
            25   25  26 1
            26   25  27 1
            27   10  28 1
            28   12  29 1 #Down
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   30  35 1
            36    3  36 1
            37   13  37 1
            38   36  37 1
            39   37  38 2
            40   36  39 1 #Up
            41   39  40 1
            42   40  41 1
            43   40  42 2

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