List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
201 DB00300 approved; investigational Tenofovir disoproxil 519.45 [H][C@@](C)(CN1C=NC2=C(N)N=CN=C12)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
202 DB00301 approved; investigational Flucloxacillin 453.87 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O
203 DB00302 approved Tranexamic acid 157.21 NC[C@H]1CC[C@@H](CC1)C(O)=O
204 DB00303 approved; investigational Ertapenem 475.52 [H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O
205 DB00304 approved Desogestrel 310.47 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]
206 DB00305 approved Mitomycin 334.33 CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O
207 DB00306 approved; illicit Talbutal 224.26 CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
208 DB00307 approved; investigational Bexarotene 348.48 CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C
209 DB00308 approved Ibutilide 384.58 CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
210 DB00309 approved; investigational Vindesine 753.93 [H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@@H]5C[N@@](C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O
211 DB00310 approved Chlorthalidone 338.77 NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12
212 DB00311 withdrawn Ethoxzolamide 258.32 CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O
213 DB00312 approved; investigational; vet_approved Pentobarbital 226.27 CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
214 DB00313 approved; investigational Valproic acid 144.21 CCCC(CCC)C(O)=O
215 DB00314 approved Capreomycin 1321.41 [H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O
216 DB00315 approved; investigational Zolmitriptan 287.36 CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12
217 DB00316 approved Acetaminophen 151.16 CC(=O)NC1=CC=C(O)C=C1
218 DB00317 approved; investigational Gefitinib 446.90 COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
219 DB00318 approved; illicit Codeine 299.36 [H][C@]12C=C[C@H](O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC
220 DB00319 approved Piperacillin 517.56 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O
221 DB00320 approved; investigational Dihydroergotamine 583.68 [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O
222 DB00321 approved Amitriptyline 277.40 CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
223 DB00322 approved Floxuridine 246.19 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O
224 DB00323 approved; withdrawn Tolcapone 273.24 CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)[N+]([O-])=O
225 DB00324 approved; investigational Fluorometholone 376.46 [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
226 DB00325 approved; investigational Nitroprusside 215.94 O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N
227 DB00326 approved Calcium glucoheptonate 490.43 [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O
228 DB00327 approved; illicit Hydromorphone 285.34 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O
229 DB00328 approved; investigational Indomethacin 357.79 COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
230 DB00330 approved Ethambutol 204.31 CC[C@@H](CO)NCCN[C@@H](CC)CO
231 DB00331 approved Metformin 129.16 CN(C)C(=N)NC(N)=N
232 DB00332 approved; experimental Ipratropium 332.46 [H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N+]2(C)C(C)C
233 DB00333 approved Methadone 309.45 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
234 DB00334 approved; investigational Olanzapine 312.43 CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
235 DB00335 approved Atenolol 266.34 CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1
236 DB00336 approved; investigational; vet_approved Nitrofural 198.14 NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
237 DB00337 approved; investigational Pimecrolimus 810.46 [H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC
238 DB00338 approved; investigational; vet_approved Omeprazole 345.42 COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C
239 DB00339 approved; investigational Pyrazinamide 123.11 NC(=O)C1=NC=CN=C1
240 DB00340 approved Metixene 309.47 CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1
241 DB00341 approved Cetirizine 388.89 OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
242 DB00342 approved; withdrawn Terfenadine 471.67 CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
243 DB00343 approved; investigational Diltiazem 414.52 COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
244 DB00344 approved Protriptyline 263.38 CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12
245 DB00345 approved; investigational Aminohippuric acid 194.19 NC1=CC=C(C=C1)C(=O)NCC(O)=O
246 DB00346 approved; investigational Alfuzosin 389.45 COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N(C)CCCNC(=O)C1CCCO1
247 DB00347 approved Trimethadione 143.14 CN1C(=O)OC(C)(C)C1=O
248 DB00348 approved; investigational Nitisinone 329.23 [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O
249 DB00349 approved; illicit Clobazam 300.74 CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O
250 DB00350 approved; investigational Minoxidil 209.25 NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1
251 DB00351 approved; investigational; vet_approved Megestrol acetate 384.52 [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C
252 DB00352 approved Tioguanine 167.19 NC1=NC(=S)C2=C(N1)N=CN2
253 DB00353 approved Methylergometrine 339.43 [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](CC)CO
254 DB00354 approved Buclizine 433.03 CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1
255 DB00355 approved Aztreonam 435.43 C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O
256 DB00356 approved Chlorzoxazone 169.57 ClC1=CC2=C(OC(=O)N2)C=C1
257 DB00357 approved; investigational Aminoglutethimide 232.28 CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1
258 DB00358 approved; investigational Mefloquine 378.31 OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F
259 DB00359 approved; investigational; vet_approved Sulfadiazine 250.28 NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
260 DB00360 approved; investigational Sapropterin 241.25 [H][C@@]1(CNC2=C(N1)C(=O)NC(N)=N2)[C@@H](O)[C@H](C)O
261 DB00361 approved; investigational Vinorelbine 778.95 [H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC
262 DB00362 approved; investigational Anidulafungin 1140.24 [H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O
263 DB00363 approved Clozapine 326.82 CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12
264 DB00364 approved Sucralfate 1558.67 O.O[Al](O)O.O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@](COS(=O)(=O)O[Al](O)O)(O[C@H]2O[C@H](COS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@H]2OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O
265 DB00365 approved; investigational; withdrawn Grepafloxacin 359.40 CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
266 DB00366 approved; vet_approved Doxylamine 270.37 CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1
267 DB00367 approved; investigational Levonorgestrel 312.45 [H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
268 DB00368 approved Norepinephrine 169.18 NC[C@H](O)C1=CC(O)=C(O)C=C1
269 DB00369 approved Cidofovir 279.19 NC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1
270 DB00370 approved Mirtazapine 265.35 CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
271 DB00371 approved; illicit Meprobamate 218.25 CCCC(C)(COC(N)=O)COC(N)=O
272 DB00372 approved; withdrawn Thiethylperazine 399.62 CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1
273 DB00373 approved Timolol 316.42 [H][C@](O)(CNC(C)(C)C)COC1=NSN=C1N1CCOCC1
274 DB00374 approved; investigational Treprostinil 390.51 [H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1
275 DB00376 approved Trihexyphenidyl 301.47 OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1
276 DB00377 approved; investigational Palonosetron 296.41 [H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2
277 DB00378 approved; investigational; withdrawn Dydrogesterone 312.45 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C
278 DB00379 approved; investigational Mexiletine 179.26 CC(N)COC1=C(C)C=CC=C1C
279 DB00380 approved; withdrawn Dexrazoxane 268.27 C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
280 DB00381 approved Amlodipine 408.88 CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC
281 DB00382 approved; investigational; withdrawn Tacrine 198.26 NC1=C2CCCCC2=NC2=CC=CC=C12
282 DB00383 approved Oxyphencyclimine 344.45 CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
283 DB00384 approved Triamterene 253.26 NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
284 DB00385 approved Valrubicin 723.65 [H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
285 DB00387 approved Procyclidine 287.44 OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1
286 DB00388 approved Phenylephrine 167.21 CNC[C@H](O)C1=CC(O)=CC=C1
287 DB00389 approved; investigational Carbimazole 186.23 CCOC(=O)N1C=CN(C)C1=S
288 DB00390 approved Digoxin 780.94 [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
289 DB00391 approved; investigational Sulpiride 341.43 CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O
290 DB00392 approved Profenamine 312.47 CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12
291 DB00393 approved; investigational Nimodipine 418.44 COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C
292 DB00394 approved; investigational Beclomethasone dipropionate 521.04 [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
293 DB00395 approved Carisoprodol 260.33 CCCC(C)(COC(N)=O)COC(=O)NC(C)C
294 DB00396 approved; vet_approved Progesterone 314.46 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
295 DB00397 approved; vet_approved; withdrawn Phenylpropanolamine 151.21 [H][C@@](C)(N)[C@]([H])(O)C1=CC=CC=C1
296 DB00398 approved; investigational Sorafenib 464.83 CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1
297 DB00399 approved Zoledronic acid 272.09 OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O
298 DB00400 approved; investigational; vet_approved Griseofulvin 352.77 COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC
299 DB00401 approved Nisoldipine 388.41 COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C
300 DB00402 approved; investigational Eszopiclone 388.81 CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

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