KEGG   DRUG: BatimastatHelp
Entry
D03061                      Drug                                   

Name
Batimastat (USAN/INN)
Formula
C23H31N3O4S2
Exact mass
477.1756
Mol weight
477.6399
Structure
Mol fileKCF fileDB search
Efficacy
Antineoplastic, Matrix metalloproteinase inhibitor
Target
MMP2 [HSA:4313] [KO:K01398]
MMP9 [HSA:4318] [KO:K01403]
  Pathway
hsa04670  Leukocyte transendothelial migration
hsa04912  GnRH signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Metallo peptidases
    MMP2
     D03061  Batimastat (USAN/INN)
    MMP9
     D03061  Batimastat (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 130370-60-4
PubChem: 17397216
ChEMBL: CHEMBL279786
DrugBank: DB03880
PDB-CCD: BAT[PDBj]
LigandBox: D03061
NIKKAJI: J535.345I
LinkDB All DBs
KCF data Show

ATOM        32
            1   C1a C    38.6400  -17.2900
            2   N1b N    37.3800  -17.9900
            3   C5a C    36.1900  -17.2900
            4   C1c C    35.0000  -17.9900
            5   N1b N    33.7400  -17.2900
            6   C5a C    32.5500  -17.9900
            7   C1c C    31.3600  -17.2900
            8   C1c C    30.1000  -17.9900
            9   C5a C    28.9100  -17.2900
            10  N1b N    27.7200  -17.9900
            11  O1b O    26.5300  -17.2900
            12  O5a O    28.9100  -15.8900
            13  C1b C    30.1000  -19.3900
            14  C1b C    31.3600  -15.8900
            15  O5a O    32.5500  -19.3900
            16  C1b C    35.0000  -19.3900
            17  O5a O    36.1900  -15.8900
            18  C8y C    36.1900  -20.0900
            19  C8x C    36.1900  -21.4900
            20  C8x C    37.4500  -22.1900
            21  C8x C    38.6400  -21.4900
            22  C8x C    38.6400  -20.0900
            23  C8x C    37.4500  -19.3900
            24  C1c C    32.5500  -15.1900
            25  C1a C    33.7400  -15.8900
            26  C1a C    32.5500  -13.7900
            27  S2a S    28.9100  -20.0900
            28  C8y C    28.9100  -21.4900
            29  C8x C    27.7900  -22.3300
            30  C8x C    28.2100  -23.6600
            31  C8x C    29.6100  -23.6600
            32  S2x S    30.0300  -22.3300
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    9  12 2
            12    8  13 1 #Down
            13    7  14 1 #Up
            14    6  15 2
            15    4  16 1 #Down
            16    3  17 2
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
            24   14  24 1
            25   24  25 1
            26   24  26 1
            27   13  27 1
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   28  32 1

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