List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
7101 DB08822 approved; investigational Azilsartan medoxomil 568.53 CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1
7102 DB08823 approved; investigational; vet_approved Spinosad 1477.96 [H][C@]1(C[C@@]2([H])C=C[C@@]3([H])[C@]4([H])CC(=O)O[C@@]([H])(CC)CCC[C@]([H])(O[C@@]5([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O5)[C@@]([H])(C)C(=O)C4=C[C@@]3([H])[C@]2([H])C1)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OC)[C@@]1([H])OC.[H][C@]1(C[C@@]2([H])C(C)=C[C@@]3([H])[C@]4([H])CC(=O)O[C@@]([H])(CC)CCC[C@]([H])(O[C@@]5([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O5)[C@@]([H])(C)C(=O)C4=C[C@@]3([H])[C@]2([H])C1)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OC)[C@@]1([H])OC
7103 DB08824 approved Ioflupane I-123 427.29 [H][C@]12CC[C@]([H])([C@H]([C@H](C1)C1=CC=C([123I])C=C1)C(=O)OC)N2CCCF
7104 DB08826 approved Deferiprone 139.15 CN1C=CC(=O)C(O)=C1C
7105 DB08827 approved; investigational Lomitapide 693.72 FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12
7106 DB08828 approved; investigational Vismodegib 421.30 CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1
7107 DB08830 experimental Dehydroascorbic acid 174.11 [H][C@](O)(CO)[C@@]1([H])OC(=O)C(=O)C1=O
7108 DB08831 experimental; investigational 2-deoxyglucose 164.16 OC[C@@H](O)[C@@H](O)[C@H](O)CC=O
7109 DB08833 experimental Taurochenodeoxycholic acid 499.70 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
7110 DB08834 experimental; investigational Tauroursodeoxycholic acid 499.71 [H][C@@]12CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C
7111 DB08835 experimental Spaglumic Acid 304.26 CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
7112 DB08836 experimental; investigational Temocapril 476.61 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@@H](CN(CC(O)=O)C1=O)C1=CC=CS1
7113 DB08837 experimental; investigational Tetraethylammonium 130.25 CC[N+](CC)(CC)CC
7114 DB08838 experimental Agmatine 130.19 NCCCCNC(N)=N
7115 DB08839 investigational; nutraceutical Serotonin 176.22 NCCC1=CNC2=CC=C(O)C=C12
7116 DB08840 experimental N-methylnicotinamide 136.15 CNC(=O)C1=CN=CC=C1
7117 DB08841 investigational; nutraceutical Tyramine 137.18 NCCC1=CC=C(O)C=C1
7118 DB08842 approved; investigational Acetylcarnitine 203.24 CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
7119 DB08843 investigational GS 0573 288.20 NC1=NC(N)=C2N=CN(CCOCP(O)(O)=O)C2=N1
7120 DB08844 investigational Uric acid 168.11 O=C1NC2=C(N1)C(=O)NC(=O)N2
7121 DB08845 experimental; investigational; nutraceutical Oxogluric acid 146.10 OC(=O)CCC(=O)C(O)=O
7122 DB08846 investigational Ellagic acid 302.19 OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2
7123 DB08847 experimental Hydroxyproline 131.13 O[C@H]1CN[C@@H](C1)C(O)=O
7124 DB08848 experimental Guvacine 127.14 OC(=O)C1=CCCNC1
7125 DB08849 experimental Nipecotic acid 129.16 OC(=O)[C@H]1CCCNC1
7126 DB08855 experimental; investigational Leukotriene C4 625.77 CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
7127 DB08856 experimental DADLE 569.66 CC(C)C[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O
7128 DB08858 experimental cis-Diamminechlorocholylglycinateplatinum(II) 729.22 N.N.Cl.[Pt++].CC(CCC([O-])=NCC([O-])=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
7129 DB08860 approved Pitavastatin 421.46 O[C@H](C[C@H](O)\C=C\C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O
7130 DB08861 experimental DPDPE 645.79 CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]1C(O)=O
7131 DB08864 approved Rilpivirine 366.42 CC1=CC(\C=C\C#N)=CC(C)=C1NC1=NC(NC2=CC=C(C=C2)C#N)=NC=C1
7132 DB08865 approved Crizotinib 450.34 [H][C@](C)(OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl
7133 DB08867 approved Ulipristal 433.59 CN(C)C1=CC=C(C=C1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
7134 DB08868 approved; investigational Fingolimod 307.47 CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
7135 DB08869 approved; investigational Tesamorelin 5005.76 CC\C=C\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
7136 DB08871 approved; investigational Eribulin 729.90 [H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC
7137 DB08872 approved; investigational Gabapentin enacarbil 329.39 CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
7138 DB08873 approved; withdrawn Boceprevir 519.68 [H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
7139 DB08874 approved Fidaxomicin 1058.04 CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O
7140 DB08875 approved; investigational Cabozantinib 501.51 COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2
7141 DB08877 approved Ruxolitinib 306.37 N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
7142 DB08878 investigational; withdrawn Aminopterin 440.41 NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=N2)C(N)=N1
7143 DB08880 approved Teriflunomide 270.21 C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
7144 DB08881 approved Vemurafenib 489.92 CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1
7145 DB08882 approved Linagliptin 472.54 [H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C
7146 DB08883 approved Perampanel 349.39 O=C1N(C=C(C=C1C1=CC=CC=C1C#N)C1=NC=CC=C1)C1=CC=CC=C1
7147 DB08884 approved Gadoxetic acid 681.75 [Gd+3].[H][C@@](CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)(CC1=CC=C(OCC)C=C1)N(CC(O)=O)CC(O)=O
7148 DB08887 approved; investigational; nutraceutical Icosapent ethyl 330.50 CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
7149 DB08889 approved; investigational Carfilzomib 719.91 CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
7150 DB08890 approved Linaclotide 1526.74 [H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
7151 DB08891 investigational Arbaclofen 213.66 [H][C@@](CN)(CC(O)=O)C1=CC=C(Cl)C=C1
7152 DB08892 investigational Arbaclofen Placarbil 399.87 CC(C)[C@H](OC(=O)NC[C@H](CC(O)=O)C1=CC=C(Cl)C=C1)OC(=O)C(C)C
7153 DB08893 approved Mirabegron 396.51 NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1
7154 DB08895 approved; investigational Tofacitinib 312.37 [H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N
7155 DB08896 approved Regorafenib 482.82 CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
7156 DB08897 approved Aclidinium 484.65 OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1
7157 DB08899 approved Enzalutamide 464.44 CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F
7158 DB08901 approved; investigational Ponatinib 532.56 CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
7159 DB08903 approved Bedaquiline 555.51 COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2
7160 DB08905 approved; investigational; withdrawn Formestane 302.41 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C
7161 DB08906 approved Fluticasone furoate 538.58 [H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
7162 DB08907 approved Canagliflozin 444.52 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1
7163 DB08908 approved; investigational Dimethyl fumarate 144.13 [H]\C(=C(\[H])C(=O)OC)C(=O)OC
7164 DB08909 approved Glycerol phenylbutyrate 530.65 O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1
7165 DB08910 approved Pomalidomide 273.24 NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O
7166 DB08911 approved Trametinib 615.40 CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(NC(C)=O)=CC=C1
7167 DB08912 approved; investigational Dabrafenib 519.56 CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1
7168 DB08913 approved; investigational Radium Ra 223 Dichloride 293.92 Cl[223Ra]Cl
7169 DB08915 investigational Aleglitazar 437.51 CO[C@@H](CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C2=C1SC=C2)C(O)=O
7170 DB08916 approved Afatinib 485.94 CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1
7171 DB08918 approved; investigational Levomilnacipran 246.35 CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1
7172 DB08921 investigational (4R)-limonene 136.23 CC(=C)[C@@H]1CCC(C)=CC1
7173 DB08922 experimental Perospirone 426.58 [H][C@@]12CCCC[C@]1([H])C(=O)N(CCCCN1CCN(CC1)C1=NSC3=CC=CC=C13)C2=O
7174 DB08924 experimental Amfecloral 264.58 CC(CC1=CC=CC=C1)\N=C\C(Cl)(Cl)Cl
7175 DB08925 withdrawn Adrafinil 289.35 ONC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
7176 DB08926 experimental Acediasulfone 306.34 [H]N([H])C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)N([H])CC(O)=O
7177 DB08927 experimental Amperozide 401.49 [H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1
7178 DB08928 experimental Arsthinol 347.29 CC(=O)NC1=CC(=CC=C1O)[As]1SCC(CO)S1
7179 DB08930 approved Dolutegravir 419.38 [H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
7180 DB08931 approved Riociguat 422.42 COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2
7181 DB08932 approved Macitentan 588.27 CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
7182 DB08933 approved Luliconazole 354.27 ClC1=CC(Cl)=C(C=C1)[C@@H]1CS\C(S1)=C(\C#N)N1C=CN=C1
7183 DB08934 approved Sofosbuvir 529.46 CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1
7184 DB08936 approved Chlorcyclizine 300.83 CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
7185 DB08938 approved; withdrawn Magaldrate 1115.30 O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
7186 DB08939 experimental Letosteine 279.38 CCOC(=O)CSCCC1NC(CS1)C(O)=O
7187 DB08940 experimental Kebuzone 322.36 CC(=O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
7188 DB08941 approved; withdrawn Isoxsuprine 301.39 C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1
7189 DB08942 approved; withdrawn Isoxicam 335.34 CN1C(C(=O)NC2=NOC(C)=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
7190 DB08943 approved Isoconazole 416.13 ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=C(Cl)C=CC=C1Cl
7191 DB08944 approved; withdrawn Isoaminile 244.38 CC(C)[C@@](C[C@H](C)N(C)C)(C#N)C1=CC=CC=C1
7192 DB08945 experimental; withdrawn Iotroxic acid 1215.81 OC(COCCOCCOCC(O)=NC1=C(I)C=C(I)C(C(O)=O)=C1I)=NC1=C(I)C=C(I)C(C(O)=O)=C1I
7193 DB08946 approved; withdrawn Iopanoic acid 570.93 CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O
7194 DB08947 approved Iopamidol 777.09 [H][C@@](C)(O)C(O)=NC1=C(I)C(C(O)=NC(CO)CO)=C(I)C(C(O)=NC(CO)CO)=C1I
7195 DB08948 withdrawn Iodamide 627.94 CC(O)=NCC1=C(I)C(C(O)=O)=C(I)C(N=C(C)O)=C1I
7196 DB08949 approved; withdrawn Inositol nicotinate 810.73 O=C(O[C@H]1[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@@H]1OC(=O)C1=CC=CN=C1)C1=CC=CN=C1
7197 DB08950 withdrawn Indoramin 347.45 OC(=NC1CCN(CCC2=CNC3=CC=CC=C23)CC1)C1=CC=CC=C1
7198 DB08951 withdrawn Indoprofen 281.31 CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O
7199 DB08952 withdrawn Indenolol 247.33 CC(C)NCC(O)COC1=CC=CC2=C1C=CC2
7200 DB08953 investigational; withdrawn Indalpine 228.33 C(CC1=CNC2=CC=CC=C12)C1CCNCC1

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