List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
501 DB00607 approved; investigational Nafcillin 414.48 [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O
502 DB00608 approved; investigational; vet_approved Chloroquine 319.87 CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
503 DB00609 approved Ethionamide 166.24 CCC1=NC=CC(=C1)C(N)=S
504 DB00610 approved; investigational Metaraminol 167.21 C[C@H](N)[C@H](O)C1=CC(O)=CC=C1
505 DB00611 approved; illicit; vet_approved Butorphanol 327.46 [H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1
506 DB00612 approved Bisoprolol 325.44 CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
507 DB00613 approved; investigational Amodiaquine 355.86 CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1
508 DB00614 experimental; vet_approved Furazolidone 225.16 [H]C(=NN1CCOC1=O)C1=CC=C(O1)[N+]([O-])=O
509 DB00615 approved; investigational Rifabutin 847.01 CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)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)=C1NC3(CCN(CC3)CC(C)C)N=C21
510 DB00616 experimental Candoxatril 515.64 COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1
511 DB00617 approved Paramethadione 157.17 CCC1(C)OC(=O)N(C)C1=O
512 DB00618 approved Demeclocycline 464.85 [H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
513 DB00619 approved Imatinib 493.60 CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1
514 DB00620 approved; vet_approved Triamcinolone 394.43 [H][C@@]12C[C@@H](O)[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
515 DB00621 approved; investigational Oxandrolone 306.44 [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)OC[C@]12C
516 DB00622 approved; investigational Nicardipine 479.53 COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1
517 DB00623 approved Fluphenazine 437.52 OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1
518 DB00624 approved; investigational Testosterone 288.42 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
519 DB00625 approved; investigational Efavirenz 315.68 FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
520 DB00626 approved; vet_approved Bacitracin 1422.69 CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC
521 DB00627 approved; investigational; nutraceutical Niacin 123.11 OC(=O)C1=CN=CC=C1
522 DB00628 approved; illicit Clorazepic acid 314.72 OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
523 DB00629 approved; investigational Guanabenz 231.08 NC(N)=NN=CC1=C(Cl)C=CC=C1Cl
524 DB00630 approved Alendronic acid 249.10 NCCCC(O)(P(O)(O)=O)P(O)(O)=O
525 DB00631 approved; investigational Clofarabine 303.68 [H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12
526 DB00632 approved; investigational Docosanol 326.60 CCCCCCCCCCCCCCCCCCCCCCO
527 DB00633 approved; vet_approved Dexmedetomidine 200.28 C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1
528 DB00634 approved Sulfacetamide 214.24 CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1
529 DB00635 approved; vet_approved Prednisone 358.43 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
530 DB00636 approved; investigational Clofibrate 242.70 CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1
531 DB00637 approved; withdrawn Astemizole 458.57 COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1
532 DB00638 approved; investigational; nutraceutical Inulin 6179.36 OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(OC[C@@]8(OC[C@@]9(OC[C@@]%10(OC[C@@]%11(OC[C@@]%12(OC[C@@]%13(OC[C@@]%14(OC[C@@]%15(OC[C@@]%16(OC[C@@]%17(OC[C@@]%18(OC[C@@]%19(OC[C@@]%20(OC[C@@]%21(OC[C@@]%22(OC[C@@]%23(OC[C@@]%24(OC[C@@]%25(OC[C@@]%26(OC[C@@]%27(OC[C@@]%28(OC[C@@]%29(OC[C@@]%30(OC[C@@]%31(OC[C@@]%32(OC[C@@]%33(OC[C@@]%34(OC[C@@]%35(OC[C@@]%36(OC[C@@]%37(O[C@H]%38O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%38O)O[C@H](CO)[C@@H](O)[C@@H]%37O)O[C@H](CO)[C@@H](O)[C@@H]%36O)O[C@H](CO)[C@@H](O)[C@@H]%35O)O[C@H](CO)[C@@H](O)[C@@H]%34O)O[C@H](CO)[C@@H](O)[C@@H]%33O)O[C@H](CO)[C@@H](O)[C@@H]%32O)O[C@H](CO)[C@@H](O)[C@@H]%31O)O[C@H](CO)[C@@H](O)[C@@H]%30O)O[C@H](CO)[C@@H](O)[C@@H]%29O)O[C@H](CO)[C@@H](O)[C@@H]%28O)O[C@H](CO)[C@@H](O)[C@@H]%27O)O[C@H](CO)[C@@H](O)[C@@H]%26O)O[C@H](CO)[C@@H](O)[C@@H]%25O)O[C@H](CO)[C@@H](O)[C@@H]%24O)O[C@H](CO)[C@@H](O)[C@@H]%23O)O[C@H](CO)[C@@H](O)[C@@H]%22O)O[C@H](CO)[C@@H](O)[C@@H]%21O)O[C@H](CO)[C@@H](O)[C@@H]%20O)O[C@H](CO)[C@@H](O)[C@@H]%19O)O[C@H](CO)[C@@H](O)[C@@H]%18O)O[C@H](CO)[C@@H](O)[C@@H]%17O)O[C@H](CO)[C@@H](O)[C@@H]%16O)O[C@H](CO)[C@@H](O)[C@@H]%15O)O[C@H](CO)[C@@H](O)[C@@H]%14O)O[C@H](CO)[C@@H](O)[C@@H]%13O)O[C@H](CO)[C@@H](O)[C@@H]%12O)O[C@H](CO)[C@@H](O)[C@@H]%11O)O[C@H](CO)[C@@H](O)[C@@H]%10O)O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@H](CO)[C@@H](O)[C@@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
533 DB00639 approved Butoconazole 411.78 ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1
534 DB00640 approved; investigational Adenosine 267.24 NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1
535 DB00641 approved Simvastatin 418.57 [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC
536 DB00642 approved; investigational Pemetrexed 427.41 NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
537 DB00643 approved; vet_approved Mebendazole 295.29 COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
538 DB00644 approved; investigational; vet_approved Gonadorelin 1182.29 CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
539 DB00645 approved Dyclonine 289.41 CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1
540 DB00646 approved; vet_approved Nystatin 926.11 C[C@H]1O[C@H](OC2CC3O[C@@](O)(CC(O)C3C(O)=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O
541 DB00647 approved; illicit; investigational; withdrawn Dextropropoxyphene 339.47 CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1
542 DB00648 approved Mitotane 320.04 ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl
543 DB00649 approved; investigational Stavudine 224.21 CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O
544 DB00650 approved Leucovorin 473.45 [H]C(=O)N1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2
545 DB00651 approved Dyphylline 254.24 CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O
546 DB00652 approved; vet_approved Pentazocine 285.42 C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C
547 DB00653 approved; investigational; vet_approved Magnesium sulfate 120.37 [Mg++].[O-]S([O-])(=O)=O
548 DB00654 approved; investigational Latanoprost 432.59 CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1
549 DB00655 approved Estrone 270.37 [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
550 DB00656 approved; investigational Trazodone 371.86 ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
551 DB00657 approved; investigational Mecamylamine 167.29 CNC1(C)C2CCC(C2)C1(C)C
552 DB00658 approved Sevelamer 149.62 NCC=C.ClCC1CO1
553 DB00659 approved; investigational Acamprosate 181.21 CC(=O)NCCCS(O)(=O)=O
554 DB00660 approved Metaxalone 221.25 CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
555 DB00661 approved Verapamil 454.60 COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
556 DB00662 approved; investigational Trimethobenzamide 388.46 COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1
557 DB00663 approved; vet_approved Flumethasone 410.46 [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
558 DB00664 approved; withdrawn Sulfametopyrazine 280.30 COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1
559 DB00665 approved; investigational Nilutamide 317.22 CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
560 DB00666 approved Nafarelin 1322.50 CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
561 DB00668 approved; vet_approved Epinephrine 183.20 CNC[C@H](O)C1=CC(O)=C(O)C=C1
562 DB00669 approved; investigational Sumatriptan 295.40 CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1
563 DB00670 approved Pirenzepine 351.40 CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1
564 DB00671 approved; investigational Cefixime 453.45 [H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O
565 DB00672 approved; investigational Chlorpropamide 276.74 CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
566 DB00673 approved; investigational Aprepitant 534.43 C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
567 DB00674 approved Galantamine 287.35 [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
568 DB00675 approved Tamoxifen 371.52 CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
569 DB00676 approved Benzyl benzoate 212.24 O=C(OCC1=CC=CC=C1)C1=CC=CC=C1
570 DB00677 approved; investigational; withdrawn Isoflurophate 184.15 CC(C)OP(F)(=O)OC(C)C
571 DB00678 approved Losartan 422.91 CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
572 DB00679 approved; withdrawn Thioridazine 370.58 CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1
573 DB00680 approved; investigational; withdrawn Moricizine 427.52 CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
574 DB00681 approved; investigational Amphotericin B 924.08 [H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2
575 DB00682 approved Warfarin 308.33 CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
576 DB00683 approved; illicit Midazolam 325.77 CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12
577 DB00684 approved; investigational Tobramycin 467.51 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
578 DB00685 approved; investigational; withdrawn Trovafloxacin 416.36 [H][C@@]12CN(C[C@]1([H])[C@H]2N)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=C(F)C=C(F)C=C1)C(O)=O
579 DB00686 approved Pentosan polysulfate 602.50 O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O
580 DB00687 approved; investigational Fludrocortisone 380.45 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C
581 DB00688 approved; investigational Mycophenolate mofetil 433.50 COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
582 DB00689 approved Cephaloglycin 405.43 [H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O
583 DB00690 approved; illicit; investigational Flurazepam 387.88 CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F
584 DB00691 approved Moexipril 498.57 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O
585 DB00692 approved Phentolamine 281.35 CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1
586 DB00693 approved Fluorescein 332.31 OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1
587 DB00694 approved Daunorubicin 527.52 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(C)=O)C(O)=C1C2=O
588 DB00695 approved; vet_approved Furosemide 330.74 NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
589 DB00696 approved Ergotamine 581.66 [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)C4=C3)O[C@@]21O
590 DB00697 approved; investigational Tizanidine 253.71 ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1
591 DB00698 approved; vet_approved Nitrofurantoin 238.16 [O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O
592 DB00699 approved; investigational Nicergoline 484.39 [H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CN=CC(Br)=C1)CN2C)OC
593 DB00700 approved Eplerenone 414.49 [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC
594 DB00701 approved; investigational Amprenavir 505.63 CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
595 DB00703 approved Methazolamide 236.26 CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
596 DB00704 approved; investigational; vet_approved Naltrexone 341.40 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O
597 DB00705 approved Delavirdine 456.56 CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2
598 DB00706 approved; investigational Tamsulosin 408.51 CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O
599 DB00708 approved; investigational Sufentanil 386.55 CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
600 DB00709 approved; investigational Lamivudine 229.26 NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1

Pages