KEGG   DRUG: Vemurafenib
Entry
D09996                      Drug                                   
Name
Vemurafenib (JAN/USAN/INN);
Zelboraf (TN)
Product
Formula
C23H18ClF2N3O3S
Exact mass
489.0725
Mol weight
489.9221
Structure
Class
Antineoplastic
 DG03159  BRAF inhibitor
Metabolizing enzyme inhibitor
 DG01634  CYP1A2 inhibitor
 DG01643  CYP2C9 inhibitor
Metabolizing enzyme inducer
 DG02853  CYP3A/CYP3A4 inducer
  DG01635  CYP3A4 inducer
Transporter inhibitor
 DG01622  ABCB1 inhibitor
Remark
Therapeutic category: 4291
ATC code: L01EC01
Product: D09996<JP/US>
Efficacy
Antineoplastic, BRAF kinase inhibitor
  Disease
Melanoma (BRAF mutation positive) [DS:H00038]
Erdheim-Chester disease (BRAF mutation positive) [DS:H02425]
Target
BRAF* [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05218  Melanoma
  Network
nt06268  Melanoma
Interaction
CYP inhibition: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559]
CYP induction: CYP3A4 [HSA:1576]
Transporter inhibition: ABCB1 [HSA:5243]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EC B-Raf serine-threonine kinase (BRAF) inhibitors
     L01EC01 Vemurafenib
      D09996  Vemurafenib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Vemurafenib
    D09996  Vemurafenib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D09996  Vemurafenib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG03159  BRAF inhibitor
   D09996  Vemurafenib
 Metabolizing enzyme inhibitor
  DG01634  CYP1A2 inhibitor
   D09996  Vemurafenib
  DG01643  CYP2C9 inhibitor
   D09996  Vemurafenib
 Metabolizing enzyme inducer
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    D09996  Vemurafenib
 Transporter inhibitor
  DG01622  ABCB1 inhibitor
   D09996  Vemurafenib
Drug classes [BR:br08332]
 Antineoplastic
  DG03159  BRAF inhibitor
   D09996  Vemurafenib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   TKL group
    BRAF* [HSA_VAR:673v1]
     D09996  Vemurafenib (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09996
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09996
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09996
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09996
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09996
 Drug transporters
  D09996
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D09996
Other DBs
CAS: 918504-65-1
PubChem: 135626717
ChEBI: 63637
PDB-CCD: 032[PDBj]
LigandBox: D09996
LinkDB
KCF data

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

» Japanese version   » Back

KEGG   DRUG: Dabrafenib mesylate
Entry
D10104                      Drug                                   
Name
Dabrafenib mesylate (USAN);
Dabrafenib mesilate (JAN);
Tafinlar (TN)
Product
Formula
C23H20F3N5O2S2. CH4SO3
Exact mass
615.0892
Mol weight
615.6681
Structure
Simcomp
Class
Antineoplastic
 DG03159  BRAF inhibitor
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inducer
 DG02886  CYP2C9 inducer
 DG02853  CYP3A/CYP3A4 inducer
  DG01635  CYP3A4 inducer
Remark
Therapeutic category: 4291
ATC code: L01EC02
Chemical structure group: DG00721
Product (DG00721): D10104<JP/US>
Efficacy
Antineoplastic, BRAF kinase inhibitor
  Disease
Melanoma (BRAF mutation positive) [DS:H00038]
Non-small cell lung cancer (BRAF mutation positive) [DS:H00014]
Anaplastic thyroid cancer (BRAF mutation positive) [DS:H00032]
Target
BRAF* [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05218  Melanoma
  Network
nt06268  Melanoma
nt06274  Thyroid cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
Interaction
CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EC B-Raf serine-threonine kinase (BRAF) inhibitors
     L01EC02 Dabrafenib
      D10104  Dabrafenib mesylate (USAN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Dabrafenib
    D10104  Dabrafenib mesylate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D10104  Dabrafenib mesylate (USAN); Dabrafenib mesilate (JAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG03159  BRAF inhibitor
   DG00721  Dabrafenib
    D10104  Dabrafenib mesylate
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00721  Dabrafenib
    D10104  Dabrafenib mesylate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00721  Dabrafenib
     D10104  Dabrafenib mesylate
 Metabolizing enzyme inducer
  DG02886  CYP2C9 inducer
   DG00721  Dabrafenib
    D10104  Dabrafenib mesylate
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00721  Dabrafenib
     D10104  Dabrafenib mesylate
Drug classes [BR:br08332]
 Antineoplastic
  DG03159  BRAF inhibitor
   D10104  Dabrafenib mesylate
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   TKL group
    BRAF* [HSA_VAR:673v1]
     D10104  Dabrafenib mesylate (USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10104
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10104
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D10104
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10104
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D10104
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D10104
Drug groups [BR:br08330]
 Antineoplastic
  DG03159  BRAF inhibitor
   DG00721  Dabrafenib
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00721  Dabrafenib
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00721  Dabrafenib
 Metabolizing enzyme inducer
  DG02886  CYP2C9 inducer
   DG00721  Dabrafenib
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00721  Dabrafenib
Other DBs
CAS: 1195768-06-9
PubChem: 135626822
ChEBI: 75048
LigandBox: D10104
LinkDB
KCF data

ATOM        40
            1   C8y C    29.4000  -20.0900
            2   C8y C    29.4000  -21.4900
            3   C8x C    30.5900  -22.1900
            4   C8x C    31.8500  -21.4900
            5   C8x C    31.8500  -20.0900
            6   C8y C    30.5900  -19.3900
            7   X   F    30.5900  -17.9900
            8   X   F    28.2100  -22.1900
            9   S4a S    28.2100  -19.3900
            10  N1b N    26.9500  -20.0900
            11  C8y C    25.7600  -19.3900
            12  C8x C    25.7600  -17.9900
            13  C8x C    24.5700  -17.2900
            14  C8x C    23.3800  -17.9900
            15  C8y C    23.3800  -19.3900
            16  C8y C    24.5700  -20.0900
            17  X   F    24.5700  -21.4900
            18  C8y C    22.1200  -20.0900
            19  N5x N    21.0000  -19.3200
            20  C8y C    19.8800  -20.0900
            21  S2x S    20.3700  -21.4200
            22  C8y C    21.7000  -21.4200
            23  C8y C    22.6100  -22.5400
            24  C8x C    21.8400  -23.7300
            25  C8x C    22.5400  -24.9900
            26  N5x N    23.9400  -24.9900
            27  C8y C    24.6400  -23.8000
            28  N5x N    24.0100  -22.5400
            29  C1d C    18.5500  -19.7400
            30  C1a C    17.5700  -20.6500
            31  C1a C    18.2700  -18.3400
            32  C1a C    17.2200  -19.3200
            33  N1a N    26.1100  -23.8700
            34  O1d O    27.1600  -18.4100
            35  O1d O    29.1900  -18.4100
            36  S4a S    35.7000  -20.6500
            37  O1d O    35.7000  -19.2500
            38  O1d O    35.7000  -22.0500
            39  O1d O    37.1000  -20.6500
            40  C1a C    34.3000  -20.6500
BOND        42
            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     6   7 1
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   16  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   20  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
            36   27  33 1
            37    9  34 2
            38    9  35 2
            39   36  37 2
            40   36  38 2
            41   36  39 1
            42   36  40 1

» Japanese version   » Back

KEGG   DRUG: Encorafenib
Entry
D11053                      Drug                                   
Name
Encorafenib (JAN/USAN/INN);
Braftovi (TN)
Product
Formula
C22H27ClFN7O4S
Exact mass
539.1518
Mol weight
540.0107
Structure
Class
Antineoplastic
 DG03159  BRAF inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 4291
ATC code: L01EC03
Product: D11053<JP/US>
Efficacy
Antineoplastic, BRAF kinase inhibitor
  Disease
Melanoma (BRAF mutation positive) [DS:H00038]
Colorectal cancer (BRAF mutation positive) [DS:H00020]
Target
BRAF* [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  Pathway
hsa04010  MAPK signaling pathway
hsa04012  ErbB signaling pathway
hsa05200  Pathways in cancer
hsa05218  Melanoma
  Network
nt06268  Melanoma
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01E PROTEIN KINASE INHIBITORS
    L01EC B-Raf serine-threonine kinase (BRAF) inhibitors
     L01EC03 Encorafenib
      D11053  Encorafenib (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Molecular Target Inhibitors
   Encorafenib
    D11053  Encorafenib (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D11053  Encorafenib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG03159  BRAF inhibitor
   D11053  Encorafenib
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D11053  Encorafenib
Drug classes [BR:br08332]
 Antineoplastic
  DG03159  BRAF inhibitor
   D11053  Encorafenib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine kinases
   TKL group
    BRAF* [HSA_VAR:673v1]
     D11053  Encorafenib (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11053
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D11053
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D11053
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11053
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D11053
Pharmacogenomic biomarkers [br08341.html]
 Somatic variations in targeted cancer therapies
  D11053
Other DBs
PubChem: 363669766
LinkDB
KCF data

ATOM        36
            1   C8x C    13.0900  -16.2400
            2   C8x C    13.0900  -17.6400
            3   C8y C    14.2800  -18.3400
            4   N5x N    15.5400  -17.6400
            5   C8y C    15.5400  -16.2400
            6   N5x N    14.2800  -15.5400
            7   N1b N    16.7300  -15.5400
            8   C1b C    17.9200  -16.2400
            9   C1c C    19.1100  -15.5400
            10  N1b N    20.3000  -16.2400
            11  C7a C    21.4900  -15.5400
            12  O7a O    22.6800  -16.2400
            13  C1a C    23.8700  -15.5400
            14  O6a O    21.4900  -14.1400
            15  C1a C    19.1100  -14.1400
            16  C8y C    14.2800  -19.7400
            17  C8y C    13.1600  -20.5800
            18  N5x N    13.5800  -21.9100
            19  N4y N    14.9800  -21.9100
            20  C8x C    15.4700  -20.5800
            21  C8x C     9.5200  -18.4800
            22  C8y C     9.5200  -19.8800
            23  C8y C    10.7100  -20.5800
            24  C8y C    11.9700  -19.8800
            25  C8x C    11.9700  -18.4800
            26  C8y C    10.7100  -17.7800
            27  X   F    10.7100  -21.9800
            28  X   Cl   10.7100  -16.3800
            29  N1b N     8.3300  -20.5800
            30  S4a S     7.1400  -19.8800
            31  C1a C     5.9500  -20.5800
            32  O3c O     8.1200  -18.9000
            33  O3c O     6.0900  -18.9000
            34  C1c C    15.7808  -23.0584
            35  C1a C    17.1472  -23.0109
            36  C1a C    15.1922  -24.3141
BOND        38
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   11  14 2
            15    9  15 1 #Down
            16    3  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   16  20 2
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  17 1
            29   23  27 1
            30   26  28 1
            31   22  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 2
            35   30  33 2
            36   19  34 1
            37   34  35 1
            38   34  36 1

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