KEGG   DRUG: EmricasanHelp
Entry
D10004                      Drug                                   

Name
Emricasan (USAN/INN)
Formula
C26H27F4N3O7
Exact mass
569.1785
Mol weight
569.5021
Structure
Mol fileKCF fileDB search
Efficacy
Anti-inflammatory, Caspase 1 inhibitor
Comment
Prevention of fibrosis and inflammation in chronic liver disease
Target
CASP1 [HSA:834] [KO:K01370]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Cysteine peptidases
    CASP1
     D10004  Emricasan (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 254750-02-2
PubChem: 135626725
ChEMBL: CHEMBL197672
LigandBox: D10004
LinkDB All DBs
KCF data Show

ATOM        40
            1   C8x C     9.9400  -17.6400
            2   C8x C     9.9400  -19.0400
            3   C8y C    11.1524  -19.7400
            4   C8y C    12.3649  -19.0400
            5   C8x C    12.3649  -17.6400
            6   C8x C    11.1524  -16.9400
            7   C1d C    11.1524  -21.1398
            8   C1a C    12.5524  -21.1398
            9   C1a C     9.7524  -21.1398
            10  C1a C    11.1524  -22.5398
            11  N1b N    13.5960  -19.7510
            12  C5a C    14.8012  -19.0553
            13  C5a C    15.9835  -19.7381
            14  O5a O    14.8016  -17.6404
            15  N1b N    17.1775  -19.0488
            16  O5a O    15.9835  -21.1398
            17  C1c C    18.3654  -19.7348
            18  C5a C    19.5565  -19.0471
            19  C1a C    18.3655  -21.1398
            20  N1b N    20.7459  -19.7339
            21  O5a O    19.5567  -17.6403
            22  C1c C    21.9362  -19.0466
            23  C5a C    23.1261  -19.7337
            24  C1b C    24.3162  -19.0465
            25  O5a O    23.1261  -21.1398
            26  C1b C    21.9364  -17.6402
            27  C6a C    23.1291  -16.9516
            28  O6a O    24.3147  -17.6361
            29  O6a O    23.1293  -15.5403
            30  O2a O    25.5061  -19.7336
            31  C8y C    26.6962  -19.0465
            32  C8y C    27.8861  -19.7336
            33  C8y C    29.0986  -19.0337
            34  C8x C    29.0987  -17.6337
            35  C8y C    27.9088  -16.9466
            36  C8y C    26.6963  -17.6465
            37  X   F    25.4615  -16.9333
            38  X   F    27.9088  -15.5402
            39  X   F    27.8861  -21.1398
            40  X   F    30.3297  -19.7447
BOND        41
            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     3   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   13  16 2
            17   15  17 1
            18   17  18 1
            19   17  19 1 #Down
            20   18  20 1
            21   18  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 2
            26   22  26 1 #Up
            27   26  27 1
            28   27  28 1
            29   27  29 2
            30   24  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   31  36 1
            38   36  37 1
            39   35  38 1
            40   32  39 1
            41   33  40 1

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