KEGG   DRUG: ElobixibatHelp
Entry
D10796                      Drug                                   

Name
Elobixibat (USAN/INN)
Formula
C36H45N3O7S2
Exact mass
695.2699
Mol weight
695.8884
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Transporter inhibitor
 DG01622  ABCB1 (P-GP) inhibitor
Remark
Chemical structure group: DG01924
Product (DG01924): D10795<JP>
Efficacy
Laxative, Bile acid transporter (ASBT/IBAT) inhibitor
Comment
Treatment of chronic idiopathic constipation
Target
SLC10A2 (ISBT/IBAT) [HSA:6555] [KO:K14342]
Interaction
Transporter inhibition: ABCB1 [HSA:5243]
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC10
    SLC10A2 (ISBT/IBAT)
     D10796  Elobixibat (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 439087-18-0
PubChem: 316933532
ChEMBL: CHEMBL3039515
LinkDB All DBs
KCF data Show

ATOM        48
            1   C8y C    15.9215  -15.0835
            2   S2x S    14.8042  -14.1757
            3   C1x C    13.4774  -14.5248
            4   C1z C    12.8489  -15.7818
            5   C8y C    15.9215  -16.4801
            6   C1x C    13.4774  -17.0388
            7   N1y N    14.8042  -17.3181
            8   C8x C    17.1086  -17.1784
            9   C8y C    18.3655  -16.4801
            10  C8y C    18.3655  -15.0835
            11  C8x C    17.1086  -14.3852
            12  S2a S    19.5527  -17.1784
            13  C1a C    20.7398  -16.4801
            14  O2a O    19.5527  -14.3852
            15  C1b C    20.7398  -15.0835
            16  C5a C    21.9269  -14.3852
            17  N1b N    23.1141  -15.0835
            18  O5a O    21.9269  -12.9886
            19  C1c C    24.3012  -14.3852
            20  C8y C    25.4883  -15.0835
            21  C5a C    24.3012  -12.9886
            22  N1b N    25.4883  -12.2204
            23  O5a O    23.1141  -12.2204
            24  C1b C    26.6754  -12.9886
            25  C6a C    27.8626  -12.2204
            26  O6a O    29.0497  -12.9886
            27  O6a O    27.8626  -10.8238
            28  C8x C    25.4883  -16.4801
            29  C8x C    26.7453  -17.1784
            30  C8x C    27.9324  -16.4801
            31  C8x C    27.9324  -15.0835
            32  C8x C    26.7453  -14.3852
            33  C8y C    15.0835  -18.7147
            34  C8x C    13.8964  -19.4130
            35  C8x C    13.8964  -20.8096
            36  C8x C    15.0835  -21.5079
            37  C8x C    16.3405  -20.8096
            38  C8x C    16.3405  -19.4130
            39  O3c O    15.7818  -13.1282
            40  O3c O    13.8265  -13.1282
            41  C1b C    11.8014  -14.7343
            42  C1b C    11.8014  -16.7594
            43  C1b C    10.4746  -15.1533
            44  C1b C     9.4970  -14.1757
            45  C1a C     8.1702  -14.5248
            46  C1b C    10.4746  -16.4103
            47  C1b C     9.4970  -17.3879
            48  C1a C     8.1702  -17.0388
BOND        51
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    9  12 1
            14   12  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   19  21 1 #Up
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   20  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   20  32 1
            35    7  33 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  33 2
            41   33  34 1
            42    2  39 2
            43    2  40 2
            44    4  41 1
            45    4  42 1
            46   41  43 1
            47   43  44 1
            48   44  45 1
            49   42  46 1
            50   46  47 1
            51   47  48 1

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