KEGG   DRUG: Carmegliptin
Entry
D08631                      Drug                                   

Name
Carmegliptin (USAN/INN)
Formula
C20H28FN3O3
Exact mass
377.2115
Mol weight
377.453
Structure
Simcomp
Class
Antidiabetic agent
 DG01601  DPP-4 inhibitor
 DG02044  Hypoglycemics
  DG01601  DPP-4 inhibitor
Remark
Chemical structure group: DG01281
Efficacy
Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
Comment
Treatment of type 2 diabetes
Target
DPP4 (CD26) [HSA:1803] [KO:K01278]
  Pathway
hsa04974  Protein digestion and absorption
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Peptidyl-peptidases
    DPP4 (CD26)
     D08631  Carmegliptin (USAN/INN)
Other DBs
CAS: 813452-18-5
PubChem: 96025315
ChEMBL: CHEMBL591118
PDB-CCD: B1Q[PDBj]
LigandBox: D08631
LinkDB
KCF data

ATOM        27
            1   C8y C    10.2200  -18.4100
            2   C8y C    10.2200  -19.8100
            3   C8x C    11.4324  -20.5100
            4   C8y C    12.6449  -19.8100
            5   C8y C    12.6449  -18.4100
            6   C8x C    11.4324  -17.7100
            7   O2a O     9.0076  -17.7100
            8   C1a C     7.8121  -18.4004
            9   O2a O     9.0076  -20.5100
            10  C1a C     7.8121  -19.8196
            11  C1x C    13.8573  -20.5100
            12  C1x C    15.0697  -19.8100
            13  N1y N    15.0697  -18.4100
            14  C1y C    13.8573  -17.7100
            15  C1x C    16.2822  -17.7100
            16  C1y C    16.2822  -16.3100
            17  C1y C    15.0697  -15.6100
            18  C1x C    13.8573  -16.3100
            19  N1a N    15.0697  -14.2101
            20  N1y N    17.5153  -15.5978
            21  C1x C    18.6494  -16.4092
            22  C1y C    19.7679  -15.5824
            23  C1x C    19.3271  -14.2632
            24  C5x C    17.9362  -14.2747
            25  C1b C    21.0850  -15.9987
            26  X   F    22.0943  -15.0756
            27  O5x O    17.1021  -13.1438
BOND        30
            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     1   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   17  19 1 #Down
            22   16  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   22  25 1 #Down
            29   25  26 1
            30   24  27 2

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