KEGG   DRUG: Apratastat
Entry
D08859                      Drug                                   
Name
Apratastat (USAN/INN)
Formula
C17H22N2O6S2
Exact mass
414.0919
Mol weight
414.4964
Structure
Efficacy
Antirheumatic
Comment
Treatment of rheumatoid arthritis
Target
ADAM17 [HSA:6868] [KO:K06059]
MMP13 [HSA:4322] [KO:K07994]
  Pathway
hsa04330  Notch signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Metallo peptidases
    MMP13
     D08859  Apratastat (USAN/INN)
    ADAM17
     D08859  Apratastat (USAN/INN)
Other DBs
CAS: 287405-51-0
PubChem: 96025542
ChEBI: 177520
LigandBox: D08859
KCF data

ATOM        27
            1   O1b O    14.1781  -13.6863
            2   N1b N    15.3711  -14.3881
            3   C5a C    16.6343  -13.6863
            4   C1y C    17.8274  -14.3881
            5   O5a O    16.6343  -12.2827
            6   N1y N    19.2310  -14.3881
            7   C1z C    17.1256  -15.5811
            8   S2x S    17.8274  -16.7742
            9   C1x C    19.2310  -16.7742
            10  C1x C    19.9328  -15.5811
            11  S4a S    20.4240  -13.6863
            12  C8y C    21.6873  -14.3881
            13  O3c O    21.4065  -12.6336
            14  O3c O    19.4415  -12.6336
            15  C8x C    21.6873  -15.7916
            16  C8x C    22.8803  -16.4934
            17  C8y C    24.0734  -15.7916
            18  C8x C    24.0734  -14.3881
            19  C8x C    22.8803  -13.6863
            20  O2a O    25.2664  -16.4934
            21  C1a C    15.7220  -15.5811
            22  C1a C    16.4238  -16.7742
            23  C1b C    26.4757  -15.8085
            24  C3b C    27.8757  -15.8085
            25  C3b C    29.2757  -15.8085
            26  C1b C    30.6757  -15.8085
            27  O1a O    31.8881  -15.1085
BOND        28
            1     1   2 1
            2     2   3 1
            3     4   3 1 #Down
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    6  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21   17  20 1
            22    7  21 1
            23    7  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 3
            27   25  26 1
            28   26  27 1

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Ontology (1)   
   KEGG BRITE (1)   
Drug (1)   
   LigandBox (1)   
Chemical substance (2)   
   PubChem (1)   
   ChEBI (1)   
Gene (4)   
   KEGG ORTHOLOGY (2)   
   KEGG GENES (2)   
All databases (8)   

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