KEGG   DRUG: D09996Help
Entry
D09996                      Drug                                   

Name
Vemurafenib (JAN/USAN/INN);
Zelboraf (TN)
Product
Formula
C23H18ClF2N3O3S
Exact mass
489.0725
Mol weight
489.9221
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antineoplastic [DS:H00038]
Remark
ATC code: 
Comment
Indication: Treatment of patients with unresectable or metastatic melanoma with BRAFV600E mutation. (wild-type BRAF melanoma is not recommended)
Target
BRAF kinase inhibitor [HSA:673] [KO:K04365]
  Pathway
hsa05200  Pathways in cancer
hsa05218  Melanoma  
 
Interaction
Genomic biomarker: BRAF [HSA:673]
CYP induction: CYP3A [HSA:1576 1577 1551]
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE15 Vemurafenib
      D09996  Vemurafenib (USAN/INN)
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Vemurafenib
    D09996  Vemurafenib (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine protein kinases: TKL group
   RAF family
    BRAF
     Vemurafenib
      D09996  Vemurafenib (USAN/INN)
Antineoplastics [BR:br08308]
 Molecularly targeted agents
  Other
   Vemurafenib
    D09996  Vemurafenib (USAN/INN)
Cytochrome P450 interactions [BR:br08309]
 Inhbitors
  CYP1A2
   Vemurafenib
    D09996  Vemurafenib (JAN/USAN/INN)
  CYP2D6
   Vemurafenib
    D09996  Vemurafenib (JAN/USAN/INN)
 Inducers
  CYP3A
   Vemurafenib
    D09996  Vemurafenib (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
918504-65-1
PubChem: 
PDB-CCD: 
LigandBox: 
LinkDB All DBs
KCF data Show

ATOM        33
            1   C8x C    14.3500  -17.7100
            2   C8y C    14.3500  -19.1100
            3   C8x C    15.5624  -19.8100
            4   C8x C    16.7749  -19.1100
            5   C8y C    16.7749  -17.7100
            6   C8x C    15.5624  -17.0100
            7   X   Cl   13.1376  -19.8100
            8   C8y C    18.0060  -16.9990
            9   C8x C    19.2112  -17.6947
            10  C8y C    20.4235  -16.9946
            11  C8y C    20.4235  -15.5946
            12  N5x N    19.2183  -14.8989
            13  C8x C    18.0059  -15.5990
            14  C8y C    21.7551  -17.4271
            15  C8x C    22.5779  -16.2945
            16  N4x N    21.7549  -15.1619
            17  C5a C    21.7551  -18.8271
            18  O5a O    20.5527  -19.5214
            19  C8y C    22.9799  -19.5343
            20  C8y C    22.9799  -20.9299
            21  C8y C    24.1923  -21.6299
            22  C8x C    25.4047  -20.9300
            23  C8x C    25.4048  -19.5344
            24  C8y C    24.1924  -18.8344
            25  X   F    24.1924  -17.4303
            26  X   F    21.7525  -21.6385
            27  N1b N    24.1922  -23.0297
            28  S4a S    25.4254  -23.7420
            29  C1b C    26.6314  -23.0458
            30  C1b C    27.8134  -23.7284
            31  C1a C    29.0075  -23.0389
            32  O3c O    24.4355  -24.7319
            33  O3c O    26.4154  -24.7319
BOND        36
            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     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   20  26 1
            30   21  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   28  32 2
            36   28  33 2

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