KEGG   DRUG: SaridegibHelp
Entry
D10324                      Drug                                   

Name
Saridegib (USAN)
Formula
C29H48N2O3S
Exact mass
504.3386
Mol weight
504.768
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01566  Smoothened (Smo) antagonist
Remark
Chemical structure group: DG01274
Efficacy
Antineoplastic, Smoothened receptor antagonist
Target
SMO [HSA:6608] [KO:K06226]
  Pathway
hsa04340  Hedgehog signaling pathway
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Signaling molecules
   Hedgehog signaling
    SMO
     D10324  Saridegib (USAN)
BRITE hierarchy
Other DBs
CAS: 1037210-93-7
PubChem: 163312354
ChEMBL: CHEMBL538867
LinkDB All DBs
KCF data Show

ATOM        35
            1   C1x C     8.3300  -17.0100
            2   C1y C     8.3300  -18.4100
            3   C1x C     9.5200  -19.1100
            4   C1y C    10.7800  -18.4100
            5   C1z C    10.7800  -17.0100
            6   C1x C     9.5200  -16.3100
            7   C1x C    11.9700  -19.1100
            8   C1x C    13.1600  -18.4100
            9   C1y C    13.1600  -17.0100
            10  C1y C    11.9700  -16.3100
            11  C1x C    11.9700  -14.9100
            12  C1y C    14.4200  -16.3100
            13  C2y C    14.4200  -14.9100
            14  C2y C    15.5400  -14.0000
            15  C1x C    16.8700  -14.3500
            16  C1z C    17.5000  -15.6100
            17  C1x C    16.8700  -16.8700
            18  C1x C    15.5400  -17.1500
            19  C1a C    15.2600  -12.6000
            20  C1y C    19.6700  -14.9100
            21  C1y C    19.6700  -16.3100
            22  N1x N    20.8600  -17.0100
            23  C1x C    22.1200  -16.3100
            24  C1y C    22.1200  -14.9100
            25  C1x C    20.8600  -14.2100
            26  O2x O    18.3400  -14.4900
            27  C1y C    18.3400  -16.7300
            28  N1b N     7.1147  -19.1051
            29  S4a S     5.9263  -18.4123
            30  C1a C     4.7299  -19.0965
            31  O3c O     5.2263  -17.1998
            32  O3c O     6.9162  -17.4223
            33  C1a C    10.7800  -15.6100
            34  C1a C    17.9120  -18.0630
            35  C1a C    23.3266  -14.2000
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    9  10 1
            12   11  10 1
            13    9  12 1
            14   12  13 1
            15   11  13 1
            16   15  16 1
            17   16  17 1 #Up
            18   14  15 1
            19   12  18 1
            20   13  14 2
            21   17  18 1
            22   14  19 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   20  26 1
            30   26  16 1
            31   21  27 1
            32   27  16 1
            33    2  28 1 #Down
            34   28  29 1
            35   29  30 1
            36   29  31 2
            37   29  32 2
            38    5  33 1 #Up
            39   27  34 1 #Up
            40   24  35 1 #Down

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