List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
301 DB00403 approved Ceruletide 1352.40 [H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
302 DB00404 approved; illicit; investigational Alprazolam 308.77 CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
303 DB00405 approved Dexbrompheniramine 319.24 CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1
304 DB00406 approved Gentian violet cation 372.53 CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C
305 DB00408 approved Loxapine 327.81 CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2
306 DB00409 approved; withdrawn Remoxipride 371.27 CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC
307 DB00410 approved; investigational; vet_approved Mupirocin 500.62 C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O
308 DB00411 approved Carbamoylcholine 147.20 C[N+](C)(C)CCOC(N)=O
309 DB00412 approved; investigational Rosiglitazone 357.43 CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1
310 DB00413 approved; investigational Pramipexole 211.33 CCCN[C@H]1CCC2=C(C1)SC(N)=N2
311 DB00414 approved; investigational; withdrawn Acetohexamide 324.40 CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
312 DB00415 approved; vet_approved Ampicillin 349.41 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
313 DB00416 approved; withdrawn Metocurine iodide 906.63 [I-].[I-].[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3
314 DB00417 approved; vet_approved Phenoxymethylpenicillin 350.39 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O
315 DB00418 approved; vet_approved Secobarbital 238.28 CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
316 DB00419 approved Miglustat 219.28 CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
317 DB00420 approved; vet_approved Promazine 284.42 CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12
318 DB00421 approved Spironolactone 416.57 [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O
319 DB00422 approved; investigational Methylphenidate 233.31 COC(=O)C(C1CCCCN1)C1=CC=CC=C1
320 DB00423 approved; vet_approved Methocarbamol 241.24 COC1=C(OCC(O)COC(N)=O)C=CC=C1
321 DB00424 approved Hyoscyamine 289.37 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1
322 DB00425 approved Zolpidem 307.39 CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1
323 DB00426 approved; investigational Famciclovir 321.33 CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O
324 DB00427 approved Triprolidine 278.39 CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1
325 DB00428 approved; investigational Streptozocin 265.22 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
326 DB00429 approved Carboprost tromethamine 489.64 OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]
327 DB00430 approved Cefpiramide 612.64 [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O
328 DB00431 approved; withdrawn Lindane 290.83 Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
329 DB00432 approved; investigational Trifluridine 296.20 OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F
330 DB00433 approved; vet_approved Prochlorperazine 373.94 CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1
331 DB00434 approved Cyproheptadine 287.40 CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12
332 DB00435 approved Nitric Oxide 30.01 [N]=O
333 DB00436 approved Bendroflumethiazide 421.42 NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F
334 DB00437 approved Allopurinol 136.11 OC1=NC=NC2=C1C=NN2
335 DB00438 approved Ceftazidime 546.58 [O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1
336 DB00439 approved; withdrawn Cerivastatin 459.55 COCC1=C(C2=CC=C(F)C=C2)C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C(C)C)N=C1C(C)C
337 DB00440 approved; vet_approved Trimethoprim 290.32 COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC
338 DB00441 approved Gemcitabine 263.20 NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
339 DB00442 approved; investigational Entecavir 277.28 NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C
340 DB00443 approved; vet_approved Betamethasone 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
341 DB00444 approved Teniposide 656.65 [H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O)C1=CC=CS1
342 DB00445 approved Epirubicin 543.52 COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
343 DB00446 approved; vet_approved Chloramphenicol 323.13 OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O
344 DB00447 approved; investigational; withdrawn Loracarbef 349.77 N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1
345 DB00448 approved; investigational Lansoprazole 369.36 CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1
346 DB00449 approved Dipivefrin 351.44 CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1
347 DB00450 approved; vet_approved Droperidol 379.43 FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12
348 DB00451 approved Levothyroxine 776.87 N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
349 DB00452 approved Framycetin 614.64 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
350 DB00453 experimental Clomocycline 508.91 [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(C(Cl)=CC=C1O)[C@@]3(C)O
351 DB00454 approved Meperidine 247.33 CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1
352 DB00455 approved; investigational Loratadine 382.88 CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
353 DB00456 approved; investigational; vet_approved Cefalotin 396.44 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O
354 DB00457 approved Prazosin 383.40 COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1
355 DB00458 approved Imipramine 280.41 CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
356 DB00459 approved Acitretin 326.43 COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1
357 DB00460 approved; investigational Verteporfin 718.79 COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C
358 DB00461 approved Nabumetone 228.29 COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2
359 DB00462 approved Methscopolamine bromide 398.29 [Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1
360 DB00463 withdrawn Metharbital 198.22 CCC1(CC)C(=O)NC(=O)N(C)C1=O
361 DB00464 approved; investigational Sodium tetradecyl sulfate 316.43 [Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O
362 DB00465 approved Ketorolac 255.27 OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1
363 DB00466 experimental Picrotoxin 602.58 [H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C)[C@@]24C.[H][C@@]12C[C@@]3(O)C4[C@@H](C(OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)(C)O
364 DB00467 approved; investigational Enoxacin 320.32 CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1
365 DB00468 approved Quinine 324.42 [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
366 DB00469 approved Tenoxicam 337.37 CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=CS2)S1(=O)=O
367 DB00470 approved; illicit Dronabinol 314.46 [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1
368 DB00471 approved Montelukast 586.18 OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
369 DB00472 approved; vet_approved Fluoxetine 309.33 CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
370 DB00473 approved; withdrawn Hexylcaine 261.36 CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1
371 DB00474 approved Methohexital 262.30 CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O
372 DB00475 approved; illicit; investigational Chlordiazepoxide 299.76 CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1
373 DB00476 approved Duloxetine 297.42 CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1
374 DB00477 approved; investigational; vet_approved Chlorpromazine 318.86 CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
375 DB00478 approved; investigational Rimantadine 179.30 CC(N)C12CC3CC(CC(C3)C1)C2
376 DB00479 approved; investigational; vet_approved Amikacin 585.60 NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
377 DB00480 approved Lenalidomide 259.26 NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O
378 DB00481 approved; investigational Raloxifene 473.58 OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
379 DB00482 approved; investigational Celecoxib 381.37 CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
380 DB00483 approved Gallamine triethiodide 891.53 [I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
381 DB00484 approved Brimonidine 292.14 BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12
382 DB00485 approved; investigational; vet_approved Dicloxacillin 470.33 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O
383 DB00486 approved; investigational Nabilone 372.54 [H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC
384 DB00487 approved Pefloxacin 333.36 CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
385 DB00488 approved Altretamine 210.28 CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C
386 DB00489 approved Sotalol 272.36 CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
387 DB00490 approved; investigational Buspirone 385.50 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1
388 DB00491 approved Miglitol 207.22 OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
389 DB00492 approved Fosinopril 563.67 CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C
390 DB00493 approved Cefotaxime 455.47 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
391 DB00494 approved; investigational Entacapone 305.29 CCN(CC)C(=O)C(=C\C1=CC(=C(O)C(O)=C1)[N+]([O-])=O)\C#N
392 DB00495 approved Zidovudine 267.24 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
393 DB00496 approved; investigational Darifenacin 426.55 NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1
394 DB00497 approved; illicit; investigational Oxycodone 315.36 [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
395 DB00498 approved; investigational Phenindione 222.24 O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1
396 DB00499 approved; investigational Flutamide 276.21 CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
397 DB00500 approved Tolmetin 257.28 CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
398 DB00501 approved; investigational Cimetidine 252.34 CN\C(NCCSCC1=C(C)NC=N1)=N\C#N
399 DB00502 approved Haloperidol 375.86 OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
400 DB00503 approved; investigational Ritonavir 720.94 CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

Pages