KEGG   DRUG: Lumacaftor
Entry
D10134                      Drug                                   
Name
Lumacaftor (USAN/INN)
Formula
C24H18F2N2O5
Exact mass
452.1184
Mol weight
452.4069
Structure
Remark
Product (mixture): D10685<US>
Efficacy
CFTR corrector
Comment
CFTR gene mutation: F508del
Treatment of cystic fibrosis
Target
CFTR (ABCC7) [HSA:1080] [KO:K05031]
  Pathway
hsa02010  ABC transporters
hsa04971  Gastric acid secretion
hsa04972  Pancreatic secretion
hsa04976  Bile secretion
Brite
Target-based classification of drugs [BR:br08310]
 Transporters
  ABC transporters
   ABCC subfamily
    CFTR (ABCC7)
     D10134  Lumacaftor (USAN/INN)
Other DBs
CAS: 936727-05-8
PubChem: 135626852
ChEBI: 90951
PDB-CCD: VX8[PDBj]
LigandBox: D10134
KCF data

ATOM        33
            1   C1z C    22.6100  -17.2200
            2   C5a C    23.8000  -16.5200
            3   C8y C    21.4200  -16.5200
            4   N1b N    24.9900  -17.2200
            5   C8y C    26.1800  -16.5200
            6   C8x C    26.1800  -15.1200
            7   C8x C    27.4400  -14.4200
            8   C8y C    28.6300  -15.1200
            9   C8y C    28.6300  -16.5200
            10  N5x N    27.4400  -17.2200
            11  C8y C    29.8200  -17.2200
            12  C8x C    31.0100  -16.5200
            13  C8y C    32.2700  -17.2200
            14  C8x C    32.2700  -18.6200
            15  C8x C    31.0800  -19.3200
            16  C8x C    29.8200  -18.6200
            17  C1a C    29.8200  -14.4200
            18  O5a O    23.8000  -15.1200
            19  C8x C    20.2300  -17.2200
            20  C8y C    18.9700  -16.5200
            21  C8y C    18.9700  -15.1200
            22  C8x C    20.1600  -14.4200
            23  C8x C    21.4200  -15.1200
            24  O2x O    17.6400  -16.9400
            25  C1z C    16.8700  -15.8200
            26  O2x O    17.6400  -14.7000
            27  X   F    15.8200  -16.8000
            28  X   F    15.8200  -14.8400
            29  C6a C    33.4600  -16.5200
            30  O6a O    34.6500  -17.2200
            31  O6a O    33.4600  -15.1200
            32  C1x C    21.9100  -18.4100
            33  C1x C    23.3100  -18.4100
BOND        37
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    9  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    8  17 1
            19    2  18 2
            20    3  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    3  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1
            31   25  28 1
            32   13  29 1
            33   29  30 1
            34   29  31 2
            35   32  33 1
            36   33   1 1
            37    1  32 1

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Ontology (1)   
   KEGG BRITE (1)   
Drug (1)   
   LigandBox (1)   
Chemical substance (3)   
   PubChem (1)   
   ChEBI (1)   
   PDB-CCD (1)   
Gene (2)   
   KEGG ORTHOLOGY (1)   
   KEGG GENES (1)   
All databases (7)   

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