List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
1101 DB01222 approved Budesonide 430.53 [H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
1102 DB01223 approved Aminophylline 420.43 NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O
1103 DB01224 approved Quetiapine 383.51 OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
1104 DB01226 approved Mivacurium 1029.26 COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
1105 DB01227 approved; investigational Levacetylmethadol 353.50 CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
1106 DB01228 approved; investigational; withdrawn Encainide 352.47 COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C
1107 DB01229 approved; vet_approved Paclitaxel 853.91 [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
1108 DB01230 approved; illicit; investigational; withdrawn Pemoline 176.17 NC1=NC(=O)C(O1)C1=CC=CC=C1
1109 DB01231 approved; investigational; withdrawn Diphenidol 309.45 OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
1110 DB01232 approved; investigational Saquinavir 670.84 [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC3=C(C=CC=C3)C=C1)[C@@H](C2)C(=O)NC(C)(C)C
1111 DB01233 approved; investigational Metoclopramide 299.80 CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC
1112 DB01234 approved; investigational; vet_approved Dexamethasone 392.46 [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
1113 DB01235 approved Levodopa 197.19 N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
1114 DB01236 approved; vet_approved Sevoflurane 200.06 FCOC(C(F)(F)F)C(F)(F)F
1115 DB01237 approved Bromodiphenhydramine 334.25 CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1
1116 DB01238 approved; investigational Aripiprazole 448.39 ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
1117 DB01239 approved; experimental; investigational; withdrawn Chlorprothixene 315.86 CN(C)CC\C=C1\C2=CC=CC=C2SC2=CC=C(Cl)C=C12
1118 DB01240 approved Epoprostenol 352.47 [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O
1119 DB01241 approved Gemfibrozil 250.33 CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
1120 DB01242 approved; investigational; vet_approved Clomipramine 314.85 CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2
1121 DB01243 approved Chloroxine 214.05 OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2
1122 DB01244 approved; withdrawn Bepridil 366.54 CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1
1123 DB01245 approved Decamethonium 258.49 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
1124 DB01246 approved; vet_approved Alimemazine 298.45 CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12
1125 DB01247 approved Isocarboxazid 231.25 CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1
1126 DB01248 approved; investigational Docetaxel 807.88 [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
1127 DB01249 approved Iodixanol 1550.18 CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
1128 DB01250 approved Olsalazine 302.24 OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O
1129 DB01251 approved; investigational Gliquidone 527.63 COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O
1130 DB01252 investigational Mitiglinide 315.41 [H][C@@](CC(=O)N1C[C@@]2([H])CCCC[C@@]2([H])C1)(CC1=CC=CC=C1)C(O)=O
1131 DB01253 approved Ergometrine 325.41 [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
1132 DB01254 approved; investigational Dasatinib 488.01 CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
1133 DB01255 approved; investigational Lisdexamfetamine 263.38 C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN
1134 DB01256 approved Retapamulin 517.76 [H][C@]12CC[C@]([H])(C[C@]([H])(C1)SCC(=O)O[C@]1([H])C[C@@](C)(C=C)[C@@]([H])(O)[C@]([H])(C)[C@]34CCC(=O)[C@@]3([H])[C@@]1(C)[C@]([H])(C)CC4)N2C
1135 DB01259 approved; investigational Lapatinib 581.06 CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
1136 DB01260 approved; investigational Desonide 416.51 [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
1137 DB01261 approved; investigational Sitagliptin 407.31 N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F
1138 DB01262 approved; investigational Decitabine 228.21 NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1
1139 DB01263 approved; investigational; vet_approved Posaconazole 700.78 [H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@]2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1
1140 DB01264 approved Darunavir 547.66 [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
1141 DB01265 approved; investigational Telbivudine 242.23 CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O
1142 DB01267 approved Paliperidone 426.48 CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1
1143 DB01268 approved; investigational Sunitinib 398.47 CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C
1144 DB01273 approved; investigational Varenicline 211.26 [H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21
1145 DB01274 approved; investigational Arformoterol 344.41 COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
1146 DB01275 approved Hydralazine 160.18 NNC1=NN=CC2=CC=CC=C12
1147 DB01278 approved; investigational Pramlintide 3949.44 [H]N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O
1148 DB01280 approved; investigational Nelarabine 297.27 COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
1149 DB01282 approved; investigational Carbetocin 988.16 [H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
1150 DB01283 approved; investigational Lumiracoxib 293.72 CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
1151 DB01284 approved Tetracosactide 2933.49 CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O
1152 DB01288 approved; investigational Fenoterol 303.35 CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1
1153 DB01289 investigational Glisoxepide 449.52 CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
1154 DB01291 approved Pirbuterol 240.30 CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
1155 DB01294 approved; vet_approved Bismuth subsalicylate 362.09 O[Bi]1OC(=O)C2=CC=CC=C2O1
1156 DB01295 experimental Bevantolol 345.43 COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1
1157 DB01296 approved; investigational Glucosamine 179.17 N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
1158 DB01297 approved Practolol 266.34 CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1
1159 DB01298 approved Sulfacytine 294.33 CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O
1160 DB01299 approved; investigational Sulfadoxine 310.33 COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC
1161 DB01301 approved Rolitetracycline 527.57 [H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C
1162 DB01303 approved Oxtriphylline 283.33 C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O
1163 DB01319 approved Fosamprenavir 585.61 CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
1164 DB01320 approved; investigational Fosphenytoin 362.27 OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
1165 DB01321 investigational Josamycin 828.00 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O
1166 DB01322 approved; investigational; nutraceutical Kava 232.28 COC1=CC(=O)OC(C1)\C=C\C1=CCCC=C1
1167 DB01324 approved Polythiazide 439.88 CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O
1168 DB01325 approved Quinethazone 289.74 CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O
1169 DB01326 approved; experimental Cefamandole 462.50 [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O
1170 DB01327 approved Cefazolin 454.51 [H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O
1171 DB01328 approved; investigational Cefonicid 542.57 [H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O
1172 DB01329 approved; investigational Cefoperazone 645.67 [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O
1173 DB01330 approved Cefotetan 575.62 [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O
1174 DB01331 approved Cefoxitin 427.45 [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O
1175 DB01332 approved; investigational Ceftizoxime 383.40 [H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
1176 DB01333 approved Cefradine 349.41 [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O
1177 DB01336 approved Metocurine 652.82 [H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3
1178 DB01337 approved Pancuronium 572.86 [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1
1179 DB01338 approved Pipecuronium 602.89 [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
1180 DB01339 approved; investigational Vecuronium 557.83 [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1
1181 DB01340 approved Cilazapril 417.50 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O
1182 DB01342 experimental Forasartan 416.52 CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1
1183 DB01345 approved; investigational Potassium cation 39.10 [K+]
1184 DB01346 approved Quinidine barbiturate 556.65 CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1.COC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2C=C
1185 DB01347 experimental Saprisartan 611.43 CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(N)=O
1186 DB01348 approved Spirapril 466.61 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2
1187 DB01349 experimental Tasosartan 411.46 CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1
1188 DB01351 approved; illicit Amobarbital 226.27 CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
1189 DB01352 experimental; illicit Aprobarbital 210.23 CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
1190 DB01353 approved; illicit Butobarbital 212.25 CCCCC1(CC)C(=O)NC(=O)NC1=O
1191 DB01354 experimental Heptabarbital 250.29 CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1
1192 DB01355 experimental Hexobarbital 236.27 CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
1193 DB01356 experimental Lithium cation 6.94 [Li+]
1194 DB01357 approved Mestranol 310.43 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3
1195 DB01359 approved; investigational Penbutolol 291.43 CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1
1196 DB01362 approved Iohexol 821.14 CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
1197 DB01364 approved Ephedrine 165.23 CN[C@@H](C)[C@H](O)C1=CC=CC=C1
1198 DB01365 approved Mephentermine 163.26 CNC(C)(C)CC1=CC=CC=C1
1199 DB01366 approved; investigational Procaterol 290.36 CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1
1200 DB01367 approved Rasagiline 171.24 C#CCN[C@@H]1CCC2=CC=CC=C12

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