List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
7201 DB08954 approved; investigational; withdrawn Ifenprodil 325.45 CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1
7202 DB08955 withdrawn Ibuproxam 221.30 CC(C)CC1=CC=C(C=C1)C(C)C(O)=NO
7203 DB08956 investigational; withdrawn Hydroxydione 332.48 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO
7204 DB08957 experimental; withdrawn Hexoprenaline 420.50 OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
7205 DB08958 approved; investigational Hexetidine 339.60 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
7206 DB08960 experimental Hexamethonium 202.38 C[N+](C)(C)CCCCCC[N+](C)(C)C
7207 DB08961 investigational Azosemide 370.84 NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1
7208 DB08962 investigational; withdrawn Glibornuride 366.48 CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C
7209 DB08963 withdrawn Glafenine 372.80 OCC(O)COC(=O)C1=C(NC2=C3C=CC(Cl)=CC3=NC=C2)C=CC=C1
7210 DB08964 approved; withdrawn Gemeprost 394.55 CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC
7211 DB08965 approved; withdrawn Fusafungine 639.82 [H]C1(OC(=O)[C@]([H])(C(C)C)N(C)C(=O)C([H])(OC(=O)[C@]([H])(C(C)C)N(C)C(=O)C([H])(OC(=O)[C@]([H])(C(C)C)N(C)C1=O)C(C)C)C(C)C)C(C)C
7212 DB08966 approved Fursultiamine 398.54 C\C(N(CC1=CN=C(C)NC1=N)C=O)=C(\CCO)SSCC1CCCO1
7213 DB08967 approved Dimetotiazine 391.55 CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C
7214 DB08968 experimental; withdrawn Fominoben 401.89 CN(CC(=O)N1CCOCC1)CC1=C(Cl)C=CC=C1NC(=O)C1=CC=CC=C1
7215 DB08969 withdrawn Flurothyl 182.06 FC(F)(F)COCC(F)(F)F
7216 DB08970 experimental Fluprednidene 390.45 [H][C@@]12CC(=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
7217 DB08971 approved; withdrawn Fluocortolone 376.46 [H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO
7218 DB08972 withdrawn Flumequine 261.25 CC1CCC2=CC(F)=CC3=C2N1C=C(C(O)=O)C3=O
7219 DB08973 approved; withdrawn Fluclorolone acetonide 487.39 [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
7220 DB08974 experimental; withdrawn Flubendazole 313.28 COC(O)=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1
7221 DB08975 withdrawn Florantyrone 302.33 OC(=O)CCC(=O)C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
7222 DB08976 approved; withdrawn Floctafenine 406.36 OCC(O)COC(=O)C1=CC=CC=C1NC1=CC=NC2=C(C=CC=C12)C(F)(F)F
7223 DB08978 withdrawn Fentonium 484.62 [H][C@](CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)[N+]2(C)CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
7224 DB08979 experimental Fenspiride 260.33 OC1=NCC2(CCN(CCC3=CC=CC=C3)CC2)O1
7225 DB08980 withdrawn Fendiline 315.45 CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
7226 DB08981 approved Fenbufen 254.28 OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1
7227 DB08982 experimental Etozoline 284.37 [H]\C(C(=O)OCC)=C1\SC(N2CCCCC2)C(=O)N1C
7228 DB08983 experimental Etofibrate 363.79 CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCOC(=O)C1=CN=CC=C1
7229 DB08984 experimental Etofenamate 369.34 OCCOCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F
7230 DB08985 withdrawn Etilefrine 181.23 CCNCC(O)C1=CC(O)=CC=C1
7231 DB08986 investigational; withdrawn Etifoxine 300.79 CCNC1=NC2=CC=C(Cl)C=C2C(C)(O1)C1=CC=CC=C1
7232 DB08987 approved Etidocaine 276.42 CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C
7233 DB08988 approved; withdrawn Ethoheptazine 261.36 CCOC(=O)C1(CCCN(C)CC1)C1=CC=CC=C1
7234 DB08989 withdrawn Etamivan 223.27 CCN(CC)C(=O)C1=CC(OC)=C(O)C=C1
7235 DB08990 experimental; withdrawn Eprazinone 380.53 CCOC(CN1CCN(CC(C)C(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1
7236 DB08991 experimental Epirizole 234.26 COC1=CC(C)=NN1C1=NC(C)=CC(OC)=N1
7237 DB08992 investigational Eperisone 259.39 CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1
7238 DB08993 experimental Enviomycin 685.69 [H]\C(NC(O)=N)=C1\N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1)N=C(O)C[C@@]([H])(N)[C@]([H])(O)CCN
7239 DB08994 experimental; withdrawn Ditazole 324.37 OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
7240 DB08995 approved; investigational Diosmin 608.55 COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
7241 DB08996 experimental; withdrawn Dimetacrine 294.43 CN(C)CCCN1C2=CC=CC=C2C(C)(C)C2=CC=CC=C12
7242 DB08997 withdrawn Dexetimide 362.47 OC1=NC(=O)[C@@](CC1)(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1
7243 DB08998 experimental Demexiptiline 278.35 CNCCON=C1C2=CC=CC=C2C=CC2=CC=CC=C12
7244 DB08999 withdrawn Cyclopentamine 141.26 CNC(C)CC1CCCC1
7245 DB09000 experimental Cyamemazine 323.46 CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N
7246 DB09001 experimental Barbexaclone 387.52 [H][C@](C)(CC1CCCCC1)NC.CCC1(C(O)=NC(=O)N=C1O)C1=CC=CC=C1
7247 DB09002 experimental Cloperastine 329.86 ClC1=CC=C(C=C1)C(OCCN1CCCCC1)C1=CC=CC=C1
7248 DB09003 experimental Clocapramine 481.07 OC(=N)C1(CCN(CCCN2C3=CC=CC=C3CCC3=C2C=C(Cl)C=C3)CC1)N1CCCCC1
7249 DB09004 withdrawn Clobutinol 255.78 CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1
7250 DB09006 experimental Clinofibrate 468.59 CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O
7251 DB09007 withdrawn Chlorphenoxamine 303.83 CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
7252 DB09008 experimental; withdrawn Cefaloridine 415.49 [H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O
7253 DB09009 approved Articaine 284.37 CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC
7254 DB09010 withdrawn Carmofur 257.26 CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O
7255 DB09011 experimental Beclamide 197.66 ClCCC(=O)NCC1=CC=CC=C1
7256 DB09012 experimental; withdrawn Carbazochrome 236.23 CN1CC(O)C2=C\C(=N\NC(N)=O)C(=O)C=C12
7257 DB09013 experimental Befunolol 291.35 CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O
7258 DB09014 experimental Captodiame 359.59 CCCCSC1=CC=C(C=C1)C(SCCN(C)C)C1=CC=CC=C1
7259 DB09015 approved; withdrawn Canrenoic acid 358.48 [H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C
7260 DB09016 approved Butriptyline 293.45 CC(CC1C2=CC=CC=C2CCC2=CC=CC=C12)CN(C)C
7261 DB09017 investigational; withdrawn Brotizolam 393.69 CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl
7262 DB09018 investigational Bromopride 344.25 CCN(CC)CCN=C(O)C1=C(OC)C=C(N)C(Br)=C1
7263 DB09019 approved Bromhexine 376.13 CN(CC1=CC(Br)=CC(Br)=C1N)C1CCCCC1
7264 DB09020 approved Bisacodyl 361.39 CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1
7265 DB09021 experimental Benzoctamine 249.36 CNCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
7266 DB09022 investigational; withdrawn Benfluorex 351.36 CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C1=CC=CC=C1
7267 DB09023 withdrawn Benactyzine 327.42 CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
7268 DB09026 approved; investigational Aliskiren 551.76 COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
7269 DB09027 approved Ledipasvir 889.00 COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1C1=NC(=CN1)C1=CC=C2C3=CC=C(C=C3C(F)(F)C2=C1)C1=CC=C2NC(=NC2=C1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
7270 DB09028 experimental Cytisine 190.24 [H][C@@]12CNC[C@@]([H])(C1)C1=CC=CC(=O)N1C2
7271 DB09030 approved Vorapaxar 492.58 [H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC
7272 DB09031 approved; investigational Miltefosine 407.58 CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C
7273 DB09034 approved; investigational Suvorexant 450.93 [H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2
7274 DB09038 approved Empagliflozin 450.91 [H][C@@]1(CCOC1)OC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
7275 DB09039 approved Eliglustat 404.55 [H][C@](CN1CCCC1)(N=C(O)CCCCCCC)[C@]([H])(O)C1=CC2=C(OCCO2)C=C1
7276 DB09040 approved Efinaconazole 348.40 C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
7277 DB09041 approved; investigational Tavaborole 151.93 OB1OCC2=CC(F)=CC=C12
7278 DB09042 approved Tedizolid phosphate 450.32 CN1N=NC(=N1)C1=CC=C(C=N1)C1=CC=C(C=C1F)N1C[C@H](COP(O)(O)=O)OC1=O
7279 DB09047 approved; investigational Finafloxacin 398.39 [H][C@]12CN(C[C@]1([H])OCCN2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1C#N)C(O)=O
7280 DB09048 approved; investigational Netupitant 578.60 CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
7281 DB09049 approved Naloxegol 651.79 COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC=C)[C@H]1O5
7282 DB09050 approved; investigational Ceftolozane 666.69 CN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C([O-])=O
7283 DB09053 approved Ibrutinib 440.51 NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1
7284 DB09054 approved Idelalisib 415.43 [H][C@@](CC)(NC1=NC=NC2=C1N=CN2)C1=NC2=CC=CC(F)=C2C(=O)N1C1=CC=CC=C1
7285 DB09055 approved; investigational Acipimox 154.13 CC1=[N+]([O-])C=C(N=C1)C(O)=O
7286 DB09056 approved; investigational Amorolfine 317.52 [H]C(C)(CN1C[C@]([H])(C)O[C@]([H])(C)C1)CC1=CC=C(C=C1)C(C)(C)CC
7287 DB09059 approved; investigational Atosiban 994.19 [H][C@]1(NC(=O)[C@@]([H])(NC(=O)[C@@H](CC2=CC=C(OCC)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)[C@@H](C)CC)[C@@H](C)O
7288 DB09060 approved Avibactam 265.24 NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O
7289 DB09061 approved; investigational Cannabidiol 314.47 CCCCCC1=CC(O)=C([C@@H]2C=C(C)CC[C@H]2C(C)=C)C(O)=C1
7290 DB09062 experimental Cefminox 519.57 [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C(O)=O
7291 DB09063 approved Ceritinib 558.14 CC(C)OC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=C(Cl)C=N2)C=C(C)C(=C1)C1CCNCC1
7292 DB09064 approved; investigational Ciprofibrate 289.15 CC(C)(OC1=CC=C(C=C1)C1CC1(Cl)Cl)C(O)=O
7293 DB09065 approved Cobicistat 776.03 CC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1
7294 DB09067 approved Corticorelin ovine triflutate 4670.38 CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
7295 DB09068 approved; investigational Vortioxetine 298.45 CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1
7296 DB09069 approved; investigational Trimetazidine 266.34 COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1
7297 DB09070 approved; investigational Tibolone 312.45 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]
7298 DB09071 approved; investigational Tasimelteon 245.32 [H][C@@]1(CN=C(O)CC)C[C@@]1([H])C1=C2CCOC2=CC=C1
7299 DB09072 approved Sodium oxybate 126.09 [Na+].OCCCC([O-])=O
7300 DB09073 approved; investigational Palbociclib 447.53 CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O

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