KEGG   DRUG: LuminespibHelp
Entry
D10646                      Drug                                   

Name
Luminespib (USAN/INN)
Formula
C26H31N3O5
Exact mass
465.2264
Mol weight
465.5414
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01842
Efficacy
Antineoplastic, Hsp 90 inhibitor
Target
HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
  Pathway
hsa04151  PI3K-Akt signaling pathway
hsa04915  Estrogen signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular components
   Endoplasmic reticulum
    HSP90
     D10646  Luminespib (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 747412-49-3
PubChem: 254741607
ChEMBL: CHEMBL252164
PDB-CCD: 2GJ[PDBj]
LinkDB All DBs
KCF data Show

ATOM        34
            1   C8y C    18.7600  -20.3000
            2   C8y C    18.7600  -21.7000
            3   C8x C    19.9500  -22.4000
            4   C8y C    21.2100  -21.7000
            5   C8y C    21.2100  -20.3000
            6   C8x C    19.9500  -19.6000
            7   C1c C    17.5700  -19.6000
            8   C1a C    17.5700  -18.2000
            9   C1a C    16.3100  -20.3000
            10  O1a O    17.5700  -22.4000
            11  O1a O    22.4000  -22.4000
            12  C8y C    22.2600  -19.6700
            13  O2x O    23.5200  -20.2300
            14  N5x N    24.5000  -19.1800
            15  C8y C    23.8000  -17.9900
            16  C8y C    22.4000  -18.2700
            17  C8y C    21.2100  -17.5000
            18  C8x C    21.2100  -16.1000
            19  C8x C    20.0900  -15.3300
            20  C8y C    18.8300  -16.0300
            21  C8x C    18.7600  -17.4300
            22  C8x C    19.9500  -18.1300
            23  C1x C    18.9000  -13.3000
            24  N1y N    17.6400  -13.9300
            25  C1b C    17.6400  -15.2600
            26  C1x C    18.9000  -11.9000
            27  O2x O    17.7800  -11.1300
            28  C1x C    16.5200  -11.7600
            29  C1x C    16.5200  -13.1600
            30  C5a C    24.2900  -16.8000
            31  O5a O    25.6900  -16.8000
            32  N1b N    23.5900  -15.5400
            33  C1b C    24.2900  -14.3500
            34  C1a C    23.5900  -13.1600
BOND        37
            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     1   7 1
            8     7   8 1
            9     7   9 1
            10    2  10 1
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   14  15 2
            15   15  16 1
            16   12  16 2
            17   13  14 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   15  30 1
            34   30  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1

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