List of Ligand

No Ligand ID Drug Group Generic Name MW Edit Smile
7401 DB09194 withdrawn Etoperidone 377.92 CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1CC
7402 DB09195 approved Lorpiprazole 405.47 [H][C@@]12CCC[C@]1([H])C1=NN=C(CCN3CCN(CC3)C3=CC=CC(=C3)C(F)(F)F)N1C2
7403 DB09196 experimental Lubazodone 251.30 [H]N1CCO[C@H](COC2=C3CCCC3=C(F)C=C2)C1
7404 DB09197 experimental Mepiprazole 304.82 [H]N1N=C(CCN2CCN(CC2)C2=CC(Cl)=CC=C2)C=C1C
7405 DB09198 experimental Lobeglitazone 480.54 COC1=CC=C(OC2=NC=NC(=C2)N(C)CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1
7406 DB09199 experimental Netoglitazone 381.42 FC1=C(COC2=CC=C3C=C(CC4SC(=O)NC4=O)C=CC3=C2)C=CC=C1
7407 DB09200 experimental; investigational Rivoglitazone 397.45 COC1=CC=C2N=C(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)N(C)C2=C1
7408 DB09201 experimental Ciglitazone 333.45 CC1(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)CCCCC1
7409 DB09202 experimental Cirazoline 216.28 [H]N1CCN=C1COC1=CC=CC=C1C1CC1
7410 DB09203 experimental Synephrine 167.21 CNCC(O)C1=CC=C(O)C=C1
7411 DB09204 investigational Arotinolol 371.53 CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O
7412 DB09205 approved; investigational Moxisylyte 279.38 CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1
7413 DB09206 experimental Trimazosin 435.48 COC1=CC2=C(N=C(N=C2N)N2CCN(CC2)C(=O)OCC(C)(C)O)C(OC)=C1OC
7414 DB09207 experimental AS-8112 399.33 [H]N(C)C1=C(Br)C=C(C(=O)N([H])[C@@H]2CN(C)CCN(CC)C2)C(OC)=C1
7415 DB09209 approved; illicit Pholcodine 398.50 [H][C@@]12OC3=C(OCCN4CCOCC4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
7416 DB09210 approved; investigational Piracetam 142.16 OC(=N)CN1CCCC1=O
7417 DB09211 investigational Limaprost 380.53 CCCC[C@H](C)C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(O)=O
7418 DB09212 approved Loxoprofen 246.30 CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1
7419 DB09213 approved; investigational Dexibuprofen 206.28 CC(C)CC1=CC=C(C=C1)[C@H](C)C(O)=O
7420 DB09214 approved; investigational Dexketoprofen 254.28 [H][C@@](C)(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1
7421 DB09215 withdrawn Droxicam 357.34 CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O
7422 DB09216 approved; investigational Tolfenamic acid 261.70 CC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(O)=O
7423 DB09217 experimental; vet_approved Firocoxib 336.40 CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O
7424 DB09218 experimental Clonixin 262.69 CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl
7425 DB09219 approved Bisoxatin 333.34 OC1=CC=C(C=C1)C1(OC2=CC=CC=C2NC1=O)C1=CC=C(O)C=C1
7426 DB09220 approved; investigational Nicorandil 211.18 [O-][N+](=O)OCCNC(=O)C1=CC=CN=C1
7427 DB09221 experimental Polaprezinc 289.60 [Zn++].[H][C@@](CC1=CN=CN1)([N-]C(=O)CCN)C([O-])=O
7428 DB09223 investigational Blonanserin 367.51 CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1
7429 DB09224 investigational Melperone 263.36 CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1
7430 DB09225 approved; investigational; withdrawn Zotepine 331.86 CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12
7431 DB09226 investigational RP-5063 450.36 OC1=NC2=C(OC1)C=CC(OCCCCN1CCN(CC1)C1=CC=CC(Cl)=C1Cl)=C2
7432 DB09227 experimental Barnidipine 491.54 COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1
7433 DB09229 experimental Aranidipine 388.38 COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)=O
7434 DB09230 investigational Azelnidipine 582.66 CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1
7435 DB09231 experimental Benidipine 505.57 COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1
7436 DB09232 investigational Cilnidipine 492.53 COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC\C=C\C1=CC=CC=C1
7437 DB09233 experimental Cronidipine 598.05 [H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCC2COC3(CCN(CC3)C3=CC=C(Cl)C=C3)O2)=C1C)C(=O)OC
7438 DB09234 experimental Darodipine 371.39 CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC
7439 DB09235 experimental Efonidipine 631.67 CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
7440 DB09236 approved; investigational Lacidipine 455.55 CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1\C=C\C(=O)OC(C)(C)C)C(=O)OCC
7441 DB09237 approved; investigational Levamlodipine 408.88 CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1C1=CC=CC=C1Cl)C(=O)OC
7442 DB09238 approved; investigational Manidipine 610.71 COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1
7443 DB09239 experimental Niguldipine 609.72 [H]N1C(C)=C([C@H](C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCCN2CCC(CC2)(C2=CC=CC=C2)C2=CC=CC=C2)=C1C)C(=O)OC
7444 DB09240 experimental Niludipine 490.55 [H]N1C(C)=C(C(C2=CC(=CC=C2)[N+]([O-])=O)C(C(=O)OCCOCCC)=C1C)C(=O)OCCOCCC
7445 DB09241 approved; investigational Methylene blue 319.85 [Cl-].CN(C)C1=CC2=[S+]C3=C(C=CC(=C3)N(C)C)N=C2C=C1
7446 DB09242 approved; investigational Moxonidine 241.68 COC1=NC(C)=NC(Cl)=C1NC1=NCCN1
7447 DB09243 experimental Hydracarbazine 153.15 [H]N([H])N([H])C1=NN=C(C=C1)C(=O)N([H])[H]
7448 DB09244 experimental Pirlindole 226.32 CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1
7449 DB09245 experimental Toloxatone 207.23 CC1=CC(=CC=C1)N1CC(CO)OC1=O
7450 DB09246 withdrawn Benmoxin 240.31 CC(NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1
7451 DB09247 withdrawn Iproclozide 242.70 CC(C)NNC(=O)COC1=CC=C(Cl)C=C1
7452 DB09248 withdrawn Mebanazine 136.20 CC(NN)C1=CC=CC=C1
7453 DB09249 withdrawn Octamoxin 144.26 CCCCCCC(C)NN
7454 DB09250 withdrawn Pheniprazine 150.23 CC(CC1=CC=CC=C1)NN
7455 DB09251 withdrawn Phenoxypropazine 166.22 [H]N([H])N([H])C(C)COC1=CC=CC=C1
7456 DB09252 withdrawn Pivhydrazine 206.29 [H]N(CC1=CC=CC=C1)N([H])C(=O)C(C)(C)C
7457 DB09253 withdrawn Safrazine 208.26 CC(CCC1=CC2=C(OCO2)C=C1)NN
7458 DB09254 withdrawn Caroxazone 206.20 NC(=O)CN1CC2=CC=CC=C2OC1=O
7459 DB09256 approved; investigational Tegafur 200.17 FC1=CN(C2CCCO2)C(=O)NC1=O
7460 DB09257 approved Gimeracil 145.54 OC1=CC(=O)NC=C1Cl
7461 DB09262 investigational Imidafenacin 319.41 CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1
7462 DB09265 approved Lixisenatide 4909.50 [V].[H][C@](C)(O)[C@]([H])(N=C(O)CN=C(O)[C@]([H])(CCC(O)=O)N=C(O)CN=C(O)[C@@]([H])(N)CC1=CN=CN1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CC(O)=N)C(O)=NCC(O)=NCC(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CO)C(O)=NCC(O)=N[C@@]([H])(C)C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(CCCCN)C(O)=N)[C@@]([H])(C)CC)[C@@]([H])(C)O
7463 DB09267 approved; withdrawn Strontium ranelate 513.49 [Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O
7464 DB09268 approved Picosulfuric acid 437.44 OS(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=N1
7465 DB09269 approved Phenylacetic acid 136.15 OC(=O)CC1=CC=CC=C1
7466 DB09270 approved; investigational; nutraceutical Ubidecarenone 863.34 COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O
7467 DB09271 experimental; investigational Cimetropium 358.46 [H][C@](CO)(C(=O)O[C@@]1([H])C[C@@]2([H])[C@]3([H])O[C@]3([H])[C@@]([H])(C1)[N+]2(C)CC1CC1)C1=CC=CC=C1
7468 DB09272 approved; investigational Eluxadoline 569.66 COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O
7469 DB09273 experimental Doxofylline 266.26 CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O
7470 DB09274 approved; investigational Artesunate 384.43 [H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
7471 DB09275 approved; investigational Bismuth subcitrate potassium 780.65 [K+].[K+].[K+].[K+].[K+].[Bi+3].[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O
7472 DB09276 approved; investigational Sodium aurothiomalate 368.09 [Na+].OC(=O)CC(S[Au])C([O-])=O
7473 DB09277 approved; investigational Choline C 11 138.62 [Cl-].C[N+](C)([11CH3])CCO
7474 DB09278 approved Activated charcoal 12.01 [C]
7475 DB09279 investigational Fimasartan 501.65 CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1
7476 DB09280 approved Lumacaftor 452.41 CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O
7477 DB09281 approved Magnesium trisilicate 260.86 [Mg++].[Mg++].[O-][Si](=O)O[Si]([O-])([O-])O[Si]([O-])=O
7478 DB09282 approved; investigational Molsidomine 242.24 CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1
7479 DB09283 experimental Trapidil 205.27 CCN(CC)C1=CC(C)=NC2=NC=NN12
7480 DB09284 investigational Imolamine 260.34 CCN(CC)CCN1C(=N)ON=C1C1=CC=CC=C1
7481 DB09285 experimental Morniflumate 395.38 FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1
7482 DB09286 investigational Pipamperone 375.49 NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1
7483 DB09288 experimental Propacetamol 264.33 CCN(CC)CC(=O)OC1=CC=C(NC(C)=O)C=C1
7484 DB09289 investigational Tianeptine 436.95 CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O
7485 DB09290 investigational Ramosetron 279.34 CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2
7486 DB09291 approved; investigational Rolapitant 500.49 C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C1=CC=CC=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
7487 DB09292 approved Sacubitril 411.50 [H][C@@](CC1=CC=C(C=C1)C1=CC=CC=C1)(C[C@@]([H])(C)C(=O)OCC)NC(=O)CCC(O)=O
7488 DB09293 approved; investigational Iodide I-131 130.91 [131I-]
7489 DB09295 experimental Talniflumate 414.34 FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1
7490 DB09296 approved; investigational Ombitasvir 894.13 COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)C=C1
7491 DB09297 approved; investigational Paritaprevir 765.89 [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)C1=CN=C(C)C=N1)OC1=NC2=C(C=CC=C2)C2=C1C=CC=C2)C(=O)NS(=O)(=O)C1CC1
7492 DB09298 experimental; investigational Silibinin 482.44 [H][C@@]1(OC2=C(O[C@@H]1CO)C=CC(=C2)[C@@]1([H])OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O)C1=CC(OC)=C(O)C=C1
7493 DB09299 approved Tenofovir alafenamide 476.47 CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)CN1C=NC2=C(N)N=CN=C12)OC1=CC=CC=C1
7494 DB09300 approved; investigational; vet_approved Butylscopolamine 360.47 CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
7495 DB09304 experimental Setiptiline 261.37 CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21
7496 DB09305 experimental Aptazapine 253.35 CN1CCN2C(C1)C1=CC=CN1CC1=C2C=CC=C1
7497 DB09306 experimental Metralindole 255.32 COC1=CC2=C(C=C1)N1CCN(C)C3=NCCC2=C13
7498 DB09307 experimental Oxaprotiline 293.41 CNCC(O)CC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
7499 DB09308 investigational Solithromycin 845.01 [H][C@]12N(CCCCN3C=C(N=N3)C3=CC(N)=CC=C3)C(=O)O[C@]1(C)[C@@]([H])(CC)OC(=O)[C@@](C)(F)C(=O)[C@]([H])(C)[C@@]([H])(O[C@]1([H])O[C@]([H])(C)C[C@]([H])(N(C)C)[C@@]1([H])O)[C@@](C)(C[C@@]([H])(C)C(=O)[C@]2([H])C)OC
7500 DB09309 experimental Kitasamycin 785.97 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C

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