List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
1001 DB01122 approved Ambenonium 537.57 CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl
1002 DB01123 approved Proflavine 209.25 NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1
1003 DB01124 approved; investigational Tolbutamide 270.35 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
1004 DB01125 approved Anisindione 252.27 COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O
1005 DB01126 approved; investigational Dutasteride 528.53 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F
1006 DB01127 approved Econazole 381.68 ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
1007 DB01128 approved Bicalutamide 430.37 CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
1008 DB01129 approved; investigational Rabeprazole 359.44 COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1
1009 DB01130 approved; investigational Prednicarbate 488.58 [H][C@@]12CC[C@](OC(=O)OCC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
1010 DB01131 approved Proguanil 253.73 CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C=C1
1011 DB01132 approved; investigational Pioglitazone 356.44 CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
1012 DB01133 approved; investigational; vet_approved Tiludronic acid 318.61 OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O
1013 DB01134 experimental; vet_approved Desoxycorticosterone pivalate 414.59 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C
1014 DB01135 approved Doxacurium 1035.22 COC1=CC(CC2C3=C(OC)C(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC
1015 DB01136 approved; investigational Carvedilol 406.47 COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2
1016 DB01137 approved; investigational Levofloxacin 361.37 C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
1017 DB01138 approved Sulfinpyrazone 404.48 O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
1018 DB01139 approved; vet_approved Cefapirin 423.46 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O
1019 DB01140 approved; vet_approved; withdrawn Cefadroxil 363.39 [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
1020 DB01141 approved; investigational Micafungin 1270.27 CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O
1021 DB01142 approved; investigational Doxepin 279.38 [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12
1022 DB01143 approved; investigational Amifostine 214.22 NCCCNCCSP(O)(O)=O
1023 DB01144 approved; investigational Diclofenamide 305.16 NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O
1024 DB01145 approved Sulfoxone 404.48 OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1
1025 DB01146 approved; investigational Diphenylpyraline 281.39 CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1
1026 DB01147 approved; investigational; vet_approved Cloxacillin 435.88 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O
1027 DB01148 approved Flavoxate 391.46 CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1
1028 DB01149 approved; withdrawn Nefazodone 470.01 CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1
1029 DB01150 approved Cefprozil 389.43 [H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
1030 DB01151 approved; investigational Desipramine 266.38 CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12
1031 DB01152 approved; withdrawn Candicidin 1109.32 CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1
1032 DB01153 approved; investigational Sertaconazole 437.77 ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl
1033 DB01154 approved; vet_approved Thiamylal 254.35 CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
1034 DB01155 approved; investigational Gemifloxacin 389.38 CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O
1035 DB01156 approved Bupropion 239.74 CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
1036 DB01157 approved; investigational Trimetrexate 369.42 COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC
1037 DB01158 approved Bretylium 243.16 CC[N+](C)(C)CC1=CC=CC=C1Br
1038 DB01159 approved; vet_approved Halothane 197.38 [H]C(Cl)(Br)C(F)(F)F
1039 DB01160 approved; vet_approved Dinoprost tromethamine 475.62 NC(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
1040 DB01161 approved Chloroprocaine 270.76 CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1
1041 DB01162 approved Terazosin 387.43 COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1
1042 DB01163 investigational; withdrawn Amdinocillin 325.43 [H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1
1043 DB01164 approved Calcium chloride 110.98 [Cl-].[Cl-].[Ca++]
1044 DB01165 approved Ofloxacin 361.37 CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
1045 DB01166 approved; investigational Cilostazol 369.46 O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2
1046 DB01167 approved; investigational Itraconazole 705.63 CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
1047 DB01168 approved; investigational Procarbazine 221.30 CNNCC1=CC=C(C=C1)C(=O)NC(C)C
1048 DB01169 approved; investigational Arsenic trioxide 197.84 O=[As]O[As]=O
1049 DB01170 approved Guanethidine 198.31 NC(N)=NCCN1CCCCCCC1
1050 DB01171 approved; investigational Moclobemide 268.74 [H]C1COCCN1CCNC(=O)C1=CC=C(Cl)C=C1
1051 DB01172 approved; investigational; vet_approved Kanamycin 484.50 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
1052 DB01173 approved Orphenadrine 269.38 CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C
1053 DB01174 approved; investigational Phenobarbital 232.24 CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1
1054 DB01175 approved Escitalopram 324.39 CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
1055 DB01176 approved Cyclizine 266.38 CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
1056 DB01177 approved Idarubicin 497.49 C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O
1057 DB01178 approved; investigational; withdrawn Chlormezanone 273.74 CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O
1058 DB01179 approved Podofilox 414.41 [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O
1059 DB01180 approved Rescinnamine 634.72 [H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2
1060 DB01181 approved Ifosfamide 261.09 ClCCNP1(=O)OCCCN1CCCl
1061 DB01182 approved Propafenone 341.44 CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1
1062 DB01183 approved; vet_approved Naloxone 327.37 OC1=CC=C2C[C@H]3N(CC=C)CC[C@@]45[C@@H](OC1=C24)C(=O)CC[C@@]35O
1063 DB01184 approved; investigational; vet_approved Domperidone 425.91 ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
1064 DB01185 approved; illicit Fluoxymesterone 336.44 [H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C
1065 DB01186 approved; investigational; vet_approved; withdrawn Pergolide 314.49 [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC
1066 DB01187 approved Iophendylate 416.34 CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I
1067 DB01188 approved; investigational Ciclopirox 207.27 CC1=CC(=O)N(O)C(=C1)C1CCCCC1
1068 DB01189 approved Desflurane 168.04 FC(F)OC(F)C(F)(F)F
1069 DB01190 approved; vet_approved Clindamycin 424.98 CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
1070 DB01191 approved; illicit; investigational; withdrawn Dexfenfluramine 231.26 CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F
1071 DB01192 approved; investigational; vet_approved Oxymorphone 301.34 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
1072 DB01193 approved; investigational Acebutolol 336.43 CCCC(=O)NC1=CC=C(OCC(O)CNC(C)C)C(=C1)C(C)=O
1073 DB01194 approved Brinzolamide 383.51 CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
1074 DB01195 approved; withdrawn Flecainide 414.34 FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1
1075 DB01196 approved; investigational Estramustine 440.40 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]
1076 DB01197 approved Captopril 217.29 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
1077 DB01198 approved Zopiclone 388.81 CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1
1078 DB01199 approved Tubocurarine 609.73 [H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3
1079 DB01200 approved; investigational Bromocriptine 654.60 [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
1080 DB01201 approved; investigational Rifapentine 877.03 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O
1081 DB01202 approved Levetiracetam 170.21 CC[C@H](N1CCCC1=O)C(N)=O
1082 DB01203 approved Nadolol 309.40 CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2
1083 DB01204 approved; investigational Mitoxantrone 444.48 OCCNCCNC1=CC=C(NCCNCCO)C2=C1C(=O)C1=C(C(O)=CC=C1O)C2=O
1084 DB01205 approved Flumazenil 303.29 CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1
1085 DB01206 approved; investigational Lomustine 233.70 ClCCN(N=O)C(=O)NC1CCCCC1
1086 DB01207 experimental Ridogrel 366.33 OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F
1087 DB01208 approved; investigational; withdrawn Sparfloxacin 392.40 C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O
1088 DB01209 approved; investigational Dezocine 245.36 [H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N
1089 DB01210 approved Levobunolol 291.39 CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O
1090 DB01211 approved Clarithromycin 747.95 [H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC
1091 DB01212 approved Ceftriaxone 554.58 [H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
1092 DB01213 approved; vet_approved Fomepizole 82.10 CC1=CNN=C1
1093 DB01214 approved Metipranolol 309.40 CC(C)NCC(O)COC1=C(C)C(C)=C(OC(C)=O)C(C)=C1
1094 DB01215 approved; illicit Estazolam 294.74 ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1
1095 DB01216 approved Finasteride 372.54 [H][C@@]12CC[C@H](C(=O)NC(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C
1096 DB01217 approved; investigational Anastrozole 293.37 CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
1097 DB01218 approved Halofantrine 500.42 CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
1098 DB01219 approved; investigational Dantrolene 314.25 [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O
1099 DB01220 approved; investigational Rifaximin 785.88 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O
1100 DB01221 approved; vet_approved Ketamine 237.73 CNC1(CCCCC1=O)C1=CC=CC=C1Cl

Pages