List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
1 10281 inhibitor 10281 250.00 10281
2 138114219 inhibitor Control to be added 360.00 To be Added
3 4wxr-3zw Control {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid 413.51 CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1
4 5Qj0_j6d Control 5QJ0_J6D 627.68 CCN(c1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6ncccn6)[S](C)(=O)=O
5 637511 637511 637511 250.00 637511
6 6piv_olj Control 54.00 to add1
7 DB00006 approved; investigational Bivalirudin 2180.29 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
8 DB00007 approved; investigational Leuprolide 1209.40 CCNC(=O)[C@@H]1CCCN1C(=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=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1
9 DB00014 approved Goserelin 1269.41 CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)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)NNC(N)=O
10 DB00027 approved Gramicidin D 1811.25 CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCCO
11 DB00035 approved Desmopressin 1069.22 NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)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](CCCNC(N)=N)C(=O)NCC(N)=O
12 DB00050 approved; investigational Cetrorelix 1431.04 CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
13 DB00080 approved; investigational Daptomycin 1620.69 CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O
14 DB00091 approved; investigational; vet_approved Cyclosporine 1202.63 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
15 DB00093 experimental Felypressin 1040.22 NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
16 DB00104 approved; investigational Octreotide 1019.25 [H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H](N)CC1=CC=CC=C1)[C@@H](C)O
17 DB00106 approved; investigational; withdrawn Abarelix 1416.09 CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
18 DB00114 approved; investigational; nutraceutical Pyridoxal phosphate 247.14 CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
19 DB00115 approved; nutraceutical Cyanocobalamin 1355.37 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2
20 DB00116 nutraceutical Tetrahydrofolic acid 445.43 NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1
21 DB00117 investigational; nutraceutical Histidine 155.16 N[C@@H](CC1=CNC=N1)C(O)=O
22 DB00118 approved; investigational; nutraceutical Ademetionine 398.44 [H][C@](N)(CC[S+](C)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C([O-])=O
23 DB00119 approved; investigational; nutraceutical Pyruvic acid 88.06 CC(=O)C(O)=O
24 DB00120 approved; investigational; nutraceutical Phenylalanine 165.19 N[C@@H](CC1=CC=CC=C1)C(O)=O
25 DB00121 approved; investigational; nutraceutical Biotin 244.31 [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2
26 DB00122 approved; nutraceutical Choline 104.17 C[N+](C)(C)CCO
27 DB00123 approved; nutraceutical L-Lysine 146.19 NCCCC[C@H](N)C(O)=O
28 DB00125 investigational; nutraceutical Arginine 174.20 N[C@@H](CCCNC(N)=N)C(O)=O
29 DB00126 approved; nutraceutical Ascorbic acid 176.12 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO
30 DB00127 experimental; nutraceutical Spermine 202.34 NCCCNCCCCNCCCN
31 DB00128 approved; nutraceutical Aspartic acid 133.10 N[C@@H](CC(O)=O)C(O)=O
32 DB00129 approved; nutraceutical Ornithine 132.16 NCCC[C@H](N)C(O)=O
33 DB00130 approved; investigational; nutraceutical L-Glutamine 146.14 N[C@@H](CCC(N)=O)C(O)=O
34 DB00131 approved; investigational; nutraceutical Adenosine phosphate 347.22 NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
35 DB00132 approved; investigational; nutraceutical alpha-Linolenic acid 278.43 CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
36 DB00133 investigational; nutraceutical Serine 105.09 N[C@@H](CO)C(O)=O
37 DB00134 approved; nutraceutical Methionine 149.21 CSCC[C@H](N)C(O)=O
38 DB00135 approved; investigational; nutraceutical Tyrosine 181.19 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
39 DB00136 approved; nutraceutical Calcitriol 416.64 C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
40 DB00137 approved; investigational; nutraceutical Lutein 568.89 C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
41 DB00138 approved; nutraceutical Cystine 240.30 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
42 DB00139 approved; nutraceutical Succinic acid 118.09 OC(=O)CCC(O)=O
43 DB00140 approved; investigational; nutraceutical; vet_approved Riboflavin 376.36 CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
44 DB00141 approved; investigational; nutraceutical N-Acetylglucosamine 221.21 [H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO
45 DB00142 approved; nutraceutical Glutamic acid 147.13 N[C@@H](CCC(O)=O)C(O)=O
46 DB00143 approved; investigational; nutraceutical Glutathione 307.32 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
47 DB00144 approved; investigational; nutraceutical Phosphatidyl serine 385.30 CCCC(=O)O[C@H](COC(=O)CC)COP(O)(=O)OC[C@H](N)C(O)=O
48 DB00145 approved; nutraceutical; vet_approved Glycine 75.07 NCC(O)=O
49 DB00146 approved; nutraceutical Calcifediol 400.64 C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
50 DB00147 experimental; nutraceutical Pyridoxal 167.16 CC1=NC=C(CO)C(C=O)=C1O
51 DB00148 approved; investigational; nutraceutical Creatine 131.13 CN(CC(O)=O)C(N)=N
52 DB00149 investigational; nutraceutical Leucine 131.17 CC(C)C[C@H](N)C(O)=O
53 DB00150 approved; nutraceutical; withdrawn Tryptophan 204.23 N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O
54 DB00151 approved; nutraceutical Cysteine 121.16 N[C@@H](CS)C(O)=O
55 DB00152 approved; investigational; nutraceutical; vet_approved Thiamine 265.36 CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N
56 DB00153 approved; nutraceutical Ergocalciferol 396.65 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
57 DB00154 investigational; nutraceutical Dihomo-gamma-linolenic acid 306.48 CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
58 DB00155 approved; investigational; nutraceutical Citrulline 175.19 N[C@@H](CCCNC(N)=O)C(O)=O
59 DB00156 approved; nutraceutical Threonine 119.12 C[C@@H](O)[C@H](N)C(O)=O
60 DB00157 approved; nutraceutical NADH 665.44 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
61 DB00158 approved; nutraceutical; vet_approved Folic acid 441.40 NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1
62 DB00159 approved; nutraceutical Icosapent 302.45 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
63 DB00160 nutraceutical Alanine 89.09 C[C@H](N)C(O)=O
64 DB00161 approved; nutraceutical Valine 117.15 CC(C)[C@H](N)C(O)=O
65 DB00162 approved; nutraceutical; vet_approved Vitamin A 286.45 C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
66 DB00163 approved; nutraceutical; vet_approved Vitamin E 430.71 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C
67 DB00165 approved; investigational; nutraceutical; vet_approved Pyridoxine 169.18 CC1=C(O)C(CO)=C(CO)C=N1
68 DB00166 approved; investigational; nutraceutical Lipoic acid 206.33 OC(=O)CCCC[C@@H]1CCSS1
69 DB00167 investigational; nutraceutical Isoleucine 131.17 CC[C@H](C)[C@H](N)C(O)=O
70 DB00168 investigational; nutraceutical Aspartame 294.30 COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O
71 DB00169 approved; nutraceutical Cholecalciferol 384.64 CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
72 DB00170 approved; nutraceutical Menadione 172.18 CC1=CC(=O)C2=CC=CC=C2C1=O
73 DB00171 investigational; nutraceutical ATP 507.18 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
74 DB00172 nutraceutical Proline 115.13 OC(=O)[C@@H]1CCCN1
75 DB00173 approved; nutraceutical Adenine 135.13 NC1=C2NC=NC2=NC=N1
76 DB00174 approved; investigational; nutraceutical Asparagine 132.12 N[C@@H](CC(N)=O)C(O)=O
77 DB00175 approved Pravastatin 424.53 [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC
78 DB00176 approved; investigational Fluvoxamine 318.34 COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F
79 DB00177 approved; investigational Valsartan 435.52 CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O
80 DB00178 approved Ramipril 416.51 [H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC
81 DB00179 approved; investigational Masoprocol 302.37 C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1
82 DB00180 approved; investigational Flunisolide 434.50 [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO
83 DB00181 approved Baclofen 213.66 NCC(CC(O)=O)C1=CC=C(Cl)C=C1
84 DB00182 approved; illicit; investigational Amphetamine 135.21 CC(N)CC1=CC=CC=C1
85 DB00183 approved Pentagastrin 767.90 CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
86 DB00184 approved Nicotine 162.23 CN1CCC[C@H]1C1=CN=CC=C1
87 DB00185 approved Cevimeline 199.31 CC1O[C@@]2(CS1)CN1CCC2CC1
88 DB00186 approved Lorazepam 321.16 OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2
89 DB00187 approved Esmolol 295.37 COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1
90 DB00188 approved; investigational Bortezomib 384.24 CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
91 DB00189 approved; illicit; withdrawn Ethchlorvynol 144.60 CCC(O)(\C=C\Cl)C#C
92 DB00190 approved Carbidopa 226.23 C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O
93 DB00191 approved; illicit Phentermine 149.23 CC(C)(N)CC1=CC=CC=C1
94 DB00192 approved Indecainide 308.42 CC(C)NCCCC1(C(N)=O)C2=CC=CC=C2C2=CC=CC=C12
95 DB00193 approved; investigational Tramadol 263.38 COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C
96 DB00194 approved; investigational Vidarabine 267.24 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
97 DB00195 approved; investigational Betaxolol 307.43 CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1
98 DB00196 approved; investigational Fluconazole 306.27 OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
99 DB00197 approved; investigational; withdrawn Troglitazone 441.54 CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O
100 DB00198 approved Oseltamivir 312.40 CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1

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