List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
901 DB01017 approved; investigational Minocycline 457.48 [H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
902 DB01018 approved; investigational Guanfacine 246.09 NC(=N)NC(=O)CC1=C(Cl)C=CC=C1Cl
903 DB01019 approved Bethanechol 161.22 CC(C[N+](C)(C)C)OC(N)=O
904 DB01020 approved Isosorbide mononitrate 191.14 [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O
905 DB01021 approved; vet_approved Trichlormethiazide 380.66 NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl
906 DB01022 approved; investigational Phylloquinone 450.70 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
907 DB01023 approved; investigational Felodipine 384.25 CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC
908 DB01024 approved Mycophenolic acid 320.34 COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
909 DB01025 approved; investigational; withdrawn Amlexanox 298.29 CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1
910 DB01026 approved; investigational Ketoconazole 531.43 CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
911 DB01028 approved; investigational; vet_approved Methoxyflurane 164.97 COC(F)(F)C(Cl)Cl
912 DB01029 approved; investigational Irbesartan 428.53 CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
913 DB01030 approved; investigational Topotecan 421.45 CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O
914 DB01031 approved; illicit; withdrawn Ethinamate 167.21 NC(=O)OC1(CCCCC1)C#C
915 DB01032 approved; investigational Probenecid 285.36 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O
916 DB01033 approved Mercaptopurine 152.18 S=C1N=CNC2=C1NC=N2
917 DB01034 experimental Cerulenin 223.27 [H][C@]1(O[C@]1([H])C(=O)CC\C=C\C\C=C\C)C(N)=O
918 DB01035 approved Procainamide 235.33 CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
919 DB01036 approved; investigational Tolterodine 325.49 CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C
920 DB01037 approved; investigational; vet_approved Selegiline 187.29 C[C@H](CC1=CC=CC=C1)N(C)CC#C
921 DB01038 withdrawn Carphenazine 425.59 CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
922 DB01039 approved Fenofibrate 360.83 CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1
923 DB01041 approved; investigational; withdrawn Thalidomide 258.23 O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
924 DB01042 approved Melphalan 305.20 N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O
925 DB01043 approved; investigational Memantine 179.30 CC12CC3CC(C)(C1)CC(N)(C3)C2
926 DB01044 approved; investigational Gatifloxacin 375.39 COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1
927 DB01045 approved Rifampicin 822.94 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=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(O)=C2C(O)=C3C
928 DB01046 approved; investigational Lubiprostone 390.47 [H][C@@]12CC(=O)[C@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC
929 DB01047 approved; investigational Fluocinonide 494.53 [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
930 DB01048 approved; investigational Abacavir 286.33 NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
931 DB01050 approved Ibuprofen 206.28 CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
932 DB01051 approved; investigational; vet_approved Novobiocin 612.62 CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C
933 DB01053 approved; vet_approved Benzylpenicillin 334.39 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
934 DB01054 approved; investigational Nitrendipine 360.36 CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC
935 DB01055 experimental Mimosine 198.18 N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O
936 DB01056 approved Tocainide 192.26 CC(N)C(=O)NC1=C(C)C=CC=C1C
937 DB01057 approved Echothiophate 256.32 CCOP(=O)(OCC)SCC[N+](C)(C)C
938 DB01058 approved; investigational; vet_approved Praziquantel 312.41 O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
939 DB01059 approved Norfloxacin 319.33 CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
940 DB01060 approved; vet_approved Amoxicillin 365.40 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O
941 DB01061 approved Azlocillin 461.49 [H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1
942 DB01062 approved; investigational Oxybutynin 357.49 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
943 DB01063 approved Acetophenazine 411.56 CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1
944 DB01064 approved; investigational Isoprenaline 211.26 CC(C)NCC(O)C1=CC(O)=C(O)C=C1
945 DB01065 approved; nutraceutical; vet_approved Melatonin 232.28 COC1=CC=C2NC=C(CCNC(C)=O)C2=C1
946 DB01066 approved; investigational Cefditoren 506.58 [H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
947 DB01067 approved; investigational Glipizide 445.54 CC1=NC=C(N=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
948 DB01068 approved; illicit Clonazepam 315.71 [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1
949 DB01069 approved; investigational Promethazine 284.42 CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
950 DB01070 approved Dihydrotachysterol 398.66 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C
951 DB01071 experimental Mequitazine 322.47 C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12
952 DB01072 approved; investigational Atazanavir 704.86 COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
953 DB01073 approved Fludarabine 285.24 NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
954 DB01074 approved; investigational Perhexiline 277.49 C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1
955 DB01075 approved; investigational Diphenhydramine 255.36 CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
956 DB01076 approved Atorvastatin 558.64 CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
957 DB01077 approved Etidronic acid 206.03 CC(O)(P(O)(O)=O)P(O)(O)=O
958 DB01078 approved Deslanoside 943.08 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
959 DB01079 approved; investigational; withdrawn Tegaserod 301.39 CCCCCNC(=N)N\N=C\C1=CNC2=C1C=C(OC)C=C2
960 DB01080 approved Vigabatrin 129.16 NC(CCC(O)=O)C=C
961 DB01081 approved; illicit Diphenoxylate 452.59 CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1
962 DB01082 approved; vet_approved Streptomycin 581.57 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
963 DB01083 approved; investigational Orlistat 495.74 CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
964 DB01084 approved Emedastine 302.41 CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1
965 DB01085 approved; investigational Pilocarpine 208.26 CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
966 DB01086 approved; investigational Benzocaine 165.19 CCOC(=O)C1=CC=C(N)C=C1
967 DB01087 approved Primaquine 259.35 COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1
968 DB01088 approved; investigational Iloprost 360.49 [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
969 DB01089 approved Deserpidine 578.65 [H][C@]12C[C@@H](OC(=O)C3=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=CC=CC=C31)C2
970 DB01090 approved Pentolinium 240.43 C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
971 DB01091 approved Butenafine 317.47 CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12
972 DB01092 approved Ouabain 584.65 [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
973 DB01093 approved; vet_approved Dimethyl sulfoxide 78.13 CS(C)=O
974 DB01094 experimental Hesperetin 302.28 COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
975 DB01095 approved Fluvastatin 411.47 CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C12
976 DB01096 approved Oxamniquine 279.34 CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O
977 DB01097 approved; investigational Leflunomide 270.21 CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F
978 DB01098 approved Rosuvastatin 481.54 CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O
979 DB01099 approved; investigational Flucytosine 129.09 NC1=NC(=O)NC=C1F
980 DB01100 approved Pimozide 461.55 FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1
981 DB01101 approved; investigational Capecitabine 359.35 CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
982 DB01102 approved Arbutamine 317.38 O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
983 DB01103 investigational Quinacrine 399.96 CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
984 DB01104 approved Sertraline 306.23 CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
985 DB01105 approved; illicit; investigational; withdrawn Sibutramine 279.85 CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1
986 DB01106 approved; investigational Levocabastine 420.53 C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1
987 DB01107 approved; illicit; withdrawn Methyprylon 183.25 CCC1(CC)C(=O)NCC(C)C1=O
988 DB01108 approved; investigational; vet_approved; withdrawn Trilostane 329.43 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]23O[C@@H]2C(O)=C(C[C@]13C)C#N
989 DB01110 approved; investigational; vet_approved Miconazole 416.13 ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
990 DB01111 approved; vet_approved Colistimethate 1634.87 CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O
991 DB01112 approved Cefuroxime 424.39 [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O
992 DB01113 approved; investigational Papaverine 339.39 COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
993 DB01114 approved Chlorpheniramine 274.79 CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
994 DB01115 approved Nifedipine 346.34 COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC
995 DB01116 approved; investigational Trimethaphan 365.51 O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1
996 DB01117 approved Atovaquone 366.84 OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O
997 DB01118 approved; investigational Amiodarone 645.31 CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=C(O1)C=CC=C2
998 DB01119 approved Diazoxide 230.67 CC1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2
999 DB01120 approved Gliclazide 323.41 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
1000 DB01121 approved Phenacemide 178.19 NC(=O)NC(=O)CC1=CC=CC=C1

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