List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
401 DB00504 approved Levallorphan 283.41 [H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2
402 DB00505 withdrawn Tridihexethyl 318.52 CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1
403 DB00507 approved; investigational; vet_approved Nitazoxanide 307.28 CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O
404 DB00508 approved; vet_approved Triflupromazine 352.42 CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
405 DB00509 approved; investigational Dextrothyroxine 776.87 N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
406 DB00511 approved Acetyldigitoxin 806.98 [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
407 DB00512 approved Vancomycin 1449.25 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2
408 DB00513 approved; investigational Aminocaproic acid 131.17 NCCCCCC(O)=O
409 DB00514 approved Dextromethorphan 271.40 [H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C
410 DB00515 approved Cisplatin 300.05 [H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]
411 DB00517 approved Anisotropine methylbromide 362.35 [Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C
412 DB00518 approved; vet_approved Albendazole 265.33 CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2
413 DB00519 approved Trandolapril 430.54 [H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
414 DB00520 approved Caspofungin 1093.31 CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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=C(O)C=C1)[C@H](O)CCN
415 DB00521 approved Carteolol 292.37 CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2
416 DB00522 investigational; withdrawn Bentiromide 404.42 OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1
417 DB00523 approved; investigational Alitretinoin 300.44 C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O
418 DB00524 approved Metolazone 365.84 CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O
419 DB00525 approved; investigational; vet_approved Tolnaftate 307.41 CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1
420 DB00526 approved; investigational Oxaliplatin 397.29 [H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1
421 DB00527 approved; vet_approved Cinchocaine 343.46 CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC
422 DB00528 approved; investigational Lercanidipine 611.73 COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1
423 DB00529 approved Foscarnet 126.01 OC(=O)P(O)(O)=O
424 DB00530 approved; investigational Erlotinib 393.44 COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2
425 DB00531 approved; investigational Cyclophosphamide 261.09 ClCCN(CCCl)P1(=O)NCCCO1
426 DB00532 approved; investigational; withdrawn Mephenytoin 218.25 CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1
427 DB00533 approved; investigational; withdrawn Rofecoxib 314.36 CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1
428 DB00534 approved; withdrawn Chlormerodrin 367.20 COC(CNC(N)=O)C[Hg]Cl
429 DB00535 approved Cefdinir 395.41 [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O
430 DB00536 approved Guanidine 59.07 NC(N)=N
431 DB00537 approved; investigational Ciprofloxacin 331.34 OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
432 DB00538 approved; investigational Gadoversetamide 661.76 [Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O
433 DB00539 approved; investigational Toremifene 405.96 CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1
434 DB00540 approved Nortriptyline 263.38 CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
435 DB00541 approved; investigational Vincristine 824.97 CC[C@]1(O)C[C@@H]2CN(C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C=O)[C@@H]3[C@]4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2=C1
436 DB00542 approved; investigational Benazepril 424.49 [H][C@@]1(CCC2=CC=CC=C2N(CC(O)=O)C1=O)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
437 DB00543 approved Amoxapine 313.78 ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1
438 DB00544 approved Fluorouracil 130.08 FC1=CNC(=O)NC1=O
439 DB00545 approved; investigational Pyridostigmine 181.21 CN(C)C(=O)OC1=C[N+](C)=CC=C1
440 DB00546 experimental Adinazolam 351.83 CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
441 DB00547 approved Desoximetasone 376.46 [H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
442 DB00548 approved Azelaic acid 188.22 OC(=O)CCCCCCCC(O)=O
443 DB00549 approved; investigational Zafirlukast 575.68 COC1=CC(=CC=C1CC1=CN(C)C2=C1C=C(NC(=O)OC1CCCC1)C=C2)C(=O)NS(=O)(=O)C1=CC=CC=C1C
444 DB00550 approved; investigational Propylthiouracil 170.23 CCCC1=CC(=O)NC(=S)N1
445 DB00551 approved Acetohydroxamic acid 75.07 CC(=O)NO
446 DB00552 approved; investigational Pentostatin 268.27 OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O
447 DB00553 approved Methoxsalen 216.19 COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
448 DB00554 approved; investigational Piroxicam 331.35 CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O
449 DB00555 approved; investigational Lamotrigine 256.09 NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
450 DB00556 approved Perflutren 188.02 FC(F)(F)C(F)(F)C(F)(F)F
451 DB00557 approved Hydroxyzine 374.90 OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
452 DB00558 approved; investigational Zanamivir 332.31 [H][C@]1(OC(=C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
453 DB00559 approved; investigational Bosentan 551.61 COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
454 DB00560 approved Tigecycline 585.65 [H][C@@]12CC3=C(C(O)=C(NC(=O)CNC(C)(C)C)C=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
455 DB00561 approved; vet_approved Doxapram 378.51 CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
456 DB00562 approved Benzthiazide 431.94 NS(=O)(=O)C1=CC2=C(C=C1Cl)N=C(CSCC1=CC=CC=C1)NS2(=O)=O
457 DB00563 approved Methotrexate 454.44 CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
458 DB00564 approved; investigational Carbamazepine 236.27 NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
459 DB00565 approved Cisatracurium 929.16 COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC)=C(OC)C=C1)[N@@+](C)(CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCC3=C(C=C(OC)C(OC)=C3)[C@H]1CC1=CC(OC)=C(OC)C=C1)CC2
460 DB00566 approved Succimer 182.21 OC(=O)[C@@H](S)[C@@H](S)C(O)=O
461 DB00567 approved; investigational; vet_approved Cephalexin 347.39 [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
462 DB00568 approved; investigational Cinnarizine 368.51 C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
463 DB00569 approved; investigational Fondaparinux 1508.26 CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O
464 DB00570 approved Vinblastine 810.97 [H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC
465 DB00571 approved; investigational Propranolol 259.34 CC(C)NCC(O)COC1=CC=CC2=C1C=CC=C2
466 DB00572 approved; vet_approved Atropine 289.37 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
467 DB00573 approved Fenoprofen 242.27 CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1
468 DB00574 approved; illicit; investigational; withdrawn Fenfluramine 231.26 CCNC(C)CC1=CC(=CC=C1)C(F)(F)F
469 DB00575 approved Clonidine 230.09 ClC1=CC=CC(Cl)=C1NC1=NCCN1
470 DB00576 approved; investigational; vet_approved Sulfamethizole 270.33 CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1
471 DB00577 approved; investigational Valaciclovir 324.34 CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O
472 DB00578 approved; investigational Carbenicillin 378.40 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)C1=CC=CC=C1)C(O)=O
473 DB00579 approved; investigational Mazindol 284.74 OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1
474 DB00580 approved; investigational; withdrawn Valdecoxib 314.36 CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O
475 DB00581 approved Lactulose 342.30 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
476 DB00582 approved Voriconazole 349.31 C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
477 DB00583 approved; investigational Levocarnitine 161.20 C[N+](C)(C)C[C@H](O)CC([O-])=O
478 DB00584 approved; vet_approved Enalapril 376.45 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
479 DB00585 approved Nizatidine 331.45 CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O
480 DB00586 approved; vet_approved Diclofenac 296.15 OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
481 DB00587 experimental Cinalukast 412.55 CCC(CC)(CC(=O)NC1=CC(\C=C\C2=NC(=CS2)C2CCC2)=CC=C1)C(O)=O
482 DB00588 approved Fluticasone propionate 500.57 [H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
483 DB00589 approved; investigational Lisuride 338.45 [H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC
484 DB00590 approved Doxazosin 451.48 COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1
485 DB00591 approved; investigational; vet_approved Fluocinolone acetonide 452.49 [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)CO
486 DB00592 approved; vet_approved Piperazine 86.14 C1CNCCN1
487 DB00593 approved Ethosuximide 141.17 CCC1(C)CC(=O)NC1=O
488 DB00594 approved Amiloride 229.63 NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N
489 DB00595 approved; investigational; vet_approved Oxytetracycline 460.43 [H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
490 DB00596 approved Ulobetasol 428.90 [H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
491 DB00597 approved; investigational Gadoteridol 558.68 [Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1
492 DB00598 approved Labetalol 328.41 CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
493 DB00599 approved; vet_approved Thiopental 242.34 CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
494 DB00600 approved Monobenzone 200.23 OC1=CC=C(OCC2=CC=CC=C2)C=C1
495 DB00601 approved; investigational Linezolid 337.35 CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1
496 DB00602 approved; investigational; vet_approved Ivermectin 1736.16 CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O
497 DB00603 approved; investigational Medroxyprogesterone acetate 386.52 [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C
498 DB00604 approved; investigational; withdrawn Cisapride 465.95 CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC
499 DB00605 approved; investigational Sulindac 356.41 CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O
500 DB00606 approved Cyclothiazide 389.88 NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2

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