KEGG   DRUG: Urcosimod
Entry
D13113                      Drug                                   
Name
Urcosimod (USAN)
Formula
C101H152N14O27
Exact mass
1993.0951
Mol weight
1994.36
Structure
Efficacy
Analgesic (ophtalmic), Anti-inflammatory (ophthalmic)
Comment
Treatment of dry eye and neuropathic corneal pain
Target
CMKLR1 (ChemR23) [HSA:1240] [KO:K04245]
Brite
Target-based classification of drugs [BR:br08310]
 Cytokines and receptors
  Cytokine receptors
   Chemokine receptors
    CMKLR1 (ChemR23)
     D13113  Urcosimod (USAN)
Other DBs
CAS: 1610366-43-2
PubChem: 508750783
LinkDB
KCF data

ATOM        142
            1   C1c C    12.8800  -25.4800
            2   N1b N    14.1400  -26.1800
            3   C6a C    11.6900  -26.1800
            4   C5a C    15.3300  -25.4800
            5   C1y C    16.5200  -26.1800
            6   O6a O    10.5000  -25.4800
            7   O6a O    11.6900  -27.6500
            8   C1x C    15.8200  -27.5100
            9   C8y C    16.5200  -28.7000
            10  C8y C    17.9200  -28.7000
            11  C1x C    18.6200  -27.4400
            12  N1y N    17.9200  -26.1800
            13  C5a C    19.1100  -25.4800
            14  C1c C    20.3000  -26.1800
            15  N1b N    21.4900  -25.4800
            16  C5a C    22.7500  -26.1800
            17  C1c C    23.9400  -25.4800
            18  C8x C    15.8200  -29.8900
            19  C8x C    16.5200  -31.1500
            20  C8x C    17.9200  -31.1500
            21  C8x C    18.6200  -29.8900
            22  O5a O    19.1100  -24.0800
            23  O5a O    15.3300  -24.0800
            24  C1b C    12.8800  -24.0800
            25  O1a O    14.1400  -23.3800
            26  C1a C    20.3000  -27.6500
            27  O5a O    22.7500  -27.6500
            28  N1b N    25.1300  -26.1800
            29  C1b C    23.9400  -24.0800
            30  C5a C    26.3200  -25.4800
            31  C1c C    27.5100  -26.1800
            32  O5a O    26.3200  -24.0800
            33  C8y C    22.7500  -23.3800
            34  C8x C    22.7500  -21.9800
            35  C8x C    21.4900  -21.2800
            36  C8x C    20.3000  -21.9800
            37  C8x C    20.3000  -23.3800
            38  C8x C    21.4900  -24.0800
            39  N1b N    28.7000  -25.4800
            40  C5a C    29.9600  -26.1800
            41  C1b C    27.5100  -27.6500
            42  C1b C    26.2500  -28.2800
            43  C5a C    26.2500  -29.6800
            44  O5a O    25.0600  -30.3800
            45  N1a N    27.4400  -30.3800
            46  C1c C    31.1500  -25.4100
            47  O5a O    29.9600  -27.6500
            48  N1b N    32.4100  -26.1100
            49  C1b C    31.1500  -24.0100
            50  O1a O    29.9600  -23.3100
            51  C5a C    33.6000  -25.4100
            52  C1y C    34.7900  -26.1100
            53  O5a O    33.6000  -24.0100
            54  C1x C    35.2100  -27.5800
            55  C1x C    36.6100  -27.5800
            56  C1x C    37.1000  -26.2500
            57  N1y N    35.9800  -25.3400
            58  C5a C    35.9800  -23.9400
            59  C1c C    37.2400  -23.2400
            60  O5a O    34.7900  -23.2400
            61  C1b C    38.4300  -23.9400
            62  N1b N    37.2400  -21.8400
            63  C1c C    39.6200  -23.2400
            64  C1a C    40.8100  -23.9400
            65  C1a C    39.6200  -21.8400
            66  C5a C    35.9800  -21.1400
            67  C1c C    35.9800  -19.6700
            68  O5a O    34.7200  -21.8400
            69  N1b N    37.1700  -18.9700
            70  C1b C    34.7900  -19.0400
            71  C8y C    33.5300  -19.7400
            72  C8x C    32.3400  -19.0400
            73  C8x C    31.1500  -19.7400
            74  C8x C    31.1500  -21.1400
            75  C8x C    32.3400  -21.8400
            76  C8x C    33.5300  -21.1400
            77  C5a C    38.4300  -19.6700
            78  C1c C    39.6200  -19.0400
            79  O5a O    38.4300  -21.1400
            80  N1b N    40.8100  -19.7400
            81  C5a C    42.0000  -19.0400
            82  C1b C    43.1900  -19.7400
            83  O5a O    42.0000  -17.6400
            84  N1b N    44.3800  -19.0400
            85  C5a C    44.3800  -17.6400
            86  O5a O    43.1900  -16.8700
            87  C1b C    39.6514  -17.6404
            88  C8y C    38.4320  -16.8992
            89  C8x C    38.4643  -15.4704
            90  C8x C    37.2679  -14.7432
            91  C8y C    35.9700  -15.4157
            92  C8x C    36.0078  -16.8445
            93  C8x C    37.2041  -17.5717
            94  O1a O    34.7650  -14.7045
            95  C1b C    45.6098  -16.9710
            96  N1b N    45.6098  -15.5710
            97  C5a C    44.4074  -14.8762
            98  O5a O    43.1594  -15.5956
            99  C1b C    44.4075  -13.5103
            100 C1b C    43.1745  -12.7982
            101 O2a O    43.1747  -11.4101
            102 C1b C    41.9739  -10.7164
            103 C1b C    40.7838  -11.4034
            104 O2a O    39.5940  -10.7161
            105 C1b C    38.4037  -11.4032
            106 C1b C    37.2141  -10.7161
            107 O2a O    36.0237  -11.4032
            108 C1b C    34.8341  -10.7161
            109 C1b C    33.6437  -11.4032
            110 O2a O    32.4541  -10.7161
            111 C1b C    31.2637  -11.4032
            112 C1b C    30.0741  -10.7161
            113 O2a O    28.8837  -11.4032
            114 C1b C    27.6941  -10.7161
            115 C1b C    26.5037  -11.4032
            116 O2a O    25.3141  -10.7161
            117 C1b C    24.1237  -11.4032
            118 C1b C    22.9341  -10.7161
            119 O2a O    21.7437  -11.4032
            120 C1b C    20.5541  -10.7161
            121 C1b C    19.3637  -11.4033
            122 O2a O    18.1740  -10.7162
            123 C1b C    16.9838  -11.4034
            124 C1b C    15.7940  -10.7162
            125 N1b N    15.7940   -9.3162
            126 C5a C    17.0285   -8.6033
            127 C1b C    18.2299   -9.2969
            128 O5a O    17.0284   -7.2101
            129 C1b C    19.4142   -8.6131
            130 C1b C    20.6071   -9.3019
            131 C1b C    21.7956   -8.6156
            132 C1b C    22.9864   -9.3031
            133 C1b C    24.1760   -8.6162
            134 C1b C    25.3662   -9.3035
            135 C1b C    26.5561   -8.6164
            136 C1b C    27.7461   -9.3036
            137 C1b C    28.9361   -8.6165
            138 C1b C    30.1261   -9.3036
            139 C1b C    31.3161   -8.6165
            140 C1b C    32.5061   -9.3036
            141 C1b C    33.6961   -8.6165
            142 C1a C    34.8861   -9.3036
BOND        147
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     5   4 1 #Up
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    5  12 1
            13   13  14 1
            14   13  12 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    9  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   10  21 2
            23   13  22 2
            24    4  23 2
            25    1  24 1 #Down
            26   24  25 1
            27   14  26 1 #Down
            28   16  27 2
            29   17  28 1
            30   17  29 1 #Down
            31   28  30 1
            32   30  31 1
            33   30  32 2
            34   29  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   31  39 1
            42   39  40 1
            43   31  41 1 #Up
            44   41  42 1
            45   42  43 1
            46   43  44 2
            47   43  45 1
            48   40  46 1
            49   40  47 2
            50   46  48 1
            51   46  49 1 #Up
            52   49  50 1
            53   48  51 1
            54   52  51 1 #Up
            55   51  53 2
            56   52  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   52  57 1
            61   57  58 1
            62   58  59 1
            63   58  60 2
            64   59  61 1 #Up
            65   59  62 1
            66   61  63 1
            67   63  64 1
            68   63  65 1
            69   62  66 1
            70   66  67 1
            71   66  68 2
            72   67  69 1
            73   67  70 1 #Down
            74   70  71 1
            75   71  72 2
            76   72  73 1
            77   73  74 2
            78   74  75 1
            79   75  76 2
            80   71  76 1
            81   69  77 1
            82   77  78 1
            83   77  79 2
            84   78  80 1
            85   80  81 1
            86   81  82 1
            87   81  83 2
            88   82  84 1
            89   84  85 1
            90   85  86 2
            91   78  87 1 #Up
            92   87  88 1
            93   88  89 2
            94   89  90 1
            95   90  91 2
            96   91  92 1
            97   92  93 2
            98   88  93 1
            99   91  94 1
            100  85  95 1
            101  95  96 1
            102  96  97 1
            103  97  98 2
            104  97  99 1
            105  99 100 1
            106 100 101 1
            107 101 102 1
            108 102 103 1
            109 103 104 1
            110 104 105 1
            111 105 106 1
            112 106 107 1
            113 107 108 1
            114 108 109 1
            115 109 110 1
            116 110 111 1
            117 111 112 1
            118 112 113 1
            119 113 114 1
            120 114 115 1
            121 115 116 1
            122 116 117 1
            123 117 118 1
            124 118 119 1
            125 119 120 1
            126 120 121 1
            127 121 122 1
            128 122 123 1
            129 123 124 1
            130 124 125 1
            131 125 126 1
            132 126 127 1
            133 126 128 2
            134 127 129 1
            135 129 130 1
            136 130 131 1
            137 131 132 1
            138 132 133 1
            139 133 134 1
            140 134 135 1
            141 135 136 1
            142 136 137 1
            143 137 138 1
            144 138 139 1
            145 139 140 1
            146 140 141 1
            147 141 142 1

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