| Ligand | PubChem ID | Drug name | Pose file |
|---|---|---|---|
| Ligand.1 | 6436173 | rifaximin | 1.pdbqt |
| Ligand.2 | 156419 | cinacalcet | 2.pdbqt |
| Ligand.4 | 31477 | metipranolol | 4.pdbqt |
| Ligand.6 | 2733526 | tamoxifen | 6.pdbqt |
| Ligand.7 | 10100 | propoxyphene | 7.pdbqt |
| Ligand.10 | 444031 | darifenacin | 10.pdbqt |
| Ligand.12 | 4943 | propofol | 12.pdbqt |
| Ligand.14 | 89594 | nicotine | 14.pdbqt |
| Ligand.16 | 444 | bupropion | 16.pdbqt |
| Ligand.21 | 259331 | estramustine | 21.pdbqt |
| Ligand.22 | 60780 | vinorelbine | 22.pdbqt |
| Ligand.23 | 77992 | frovatriptan | 23.pdbqt |
| Ligand.24 | 9571107 | gemifloxacin | 24.pdbqt |
| Ligand.25 | 54677470 | meloxicam | 25.pdbqt |
| Ligand.26 | 5281040 | montelukast | 26.pdbqt |
| Ligand.29 | 6509979 | pimecrolimus | 29.pdbqt |
| Ligand.30 | 3348 | fexofenadine | 30.pdbqt |
| Ligand.31 | 104865 | bosentan | 31.pdbqt |
| Ligand.33 | 2369 | betaxolol | 33.pdbqt |
| Ligand.34 | 61100 | phenelzine | 34.pdbqt |
| Ligand.36 | 4725 | penciclovir | 36.pdbqt |
| Ligand.37 | 40692 | mefloquine | 37.pdbqt |
| Ligand.39 | 4740 | pentoxifylline | 39.pdbqt |
| Ligand.40 | 4908 | primaquine | 40.pdbqt |
| Ligand.42 | 42890 | idarubicin | 42.pdbqt |
| Ligand.43 | 65999 | telmisartan | 43.pdbqt |
| Ligand.44 | 4062 | mepivacaine | 44.pdbqt |
| Ligand.46 | 5760 | cocaine | 46.pdbqt |
| Ligand.47 | 4171 | metoprolol | 47.pdbqt |
| Ligand.48 | 71384 | dexrazoxane | 48.pdbqt |
| Ligand.51 | 6003770 | olsalazine | 51.pdbqt |
| Ligand.52 | 5394 | temozolomide | 52.pdbqt |
| Ligand.53 | 38853 | methyldopa | 53.pdbqt |
| Ligand.55 | 4174 | metyrapone | 55.pdbqt |
| Ligand.57 | 5593 | tropicamide | 57.pdbqt |
| Ligand.58 | 5360515 | naltrexone | 58.pdbqt |
| Ligand.61 | 4917 | prochlorperazine | 61.pdbqt |
| Ligand.62 | 43672 | piperacillin | 62.pdbqt |
| Ligand.63 | 441074 | quinidine | 63.pdbqt |
| Ligand.66 | 9878 | fluorometholone | 66.pdbqt |
| Ligand.68 | 4236 | modafinil | 68.pdbqt |
| Ligand.69 | 126941 | methotrexate | 69.pdbqt |
| Ligand.72 | 2170 | amoxapine | 72.pdbqt |
| Ligand.73 | 3059 | diflunisal | 73.pdbqt |
| Ligand.74 | 4680 | papaverine | 74.pdbqt |
| Ligand.75 | 4064 | meprobamate | 75.pdbqt |
| Ligand.80 | 4737 | pentobarbital | 80.pdbqt |
| Ligand.83 | 6013 | testosterone | 83.pdbqt |
| Ligand.84 | 3730 | iohexol | 84.pdbqt |
| Ligand.85 | 2708 | chlorambucil | 85.pdbqt |
| Ligand.87 | 5311181 | iloprost | 87.pdbqt |
| Ligand.89 | 2895 | cyclobenzaprine | 89.pdbqt |
| Ligand.90 | 64147 | valganciclovir | 90.pdbqt |
| Ligand.92 | 941651 | thiothixene | 92.pdbqt |
| Ligand.93 | 82153 | flunisolide | 93.pdbqt |
| Ligand.94 | 5284596 | naloxone | 94.pdbqt |
| Ligand.96 | 468595 | posaconazole | 96.pdbqt |
| Ligand.98 | 5566 | trifluoperazine | 98.pdbqt |
| Ligand.100 | 5253 | sotalol | 100.pdbqt |
| Ligand.104 | 5509 | tolmetin | 104.pdbqt |
| Ligand.105 | 3950 | lomustine | 105.pdbqt |
| Ligand.107 | 5878 | oxandrolone | 107.pdbqt |
| Ligand.108 | 441130 | meropenem | 108.pdbqt |
| Ligand.111 | 3955 | loperamide | 111.pdbqt |
| Ligand.112 | 4614 | oxaprozin | 112.pdbqt |
| Ligand.115 | 5379 | gatifloxacin | 115.pdbqt |
| Ligand.116 | 2789 | clobazam | 116.pdbqt |
| Ligand.117 | 2719 | chloroquine | 117.pdbqt |
| Ligand.118 | 1046 | pyrazinamide | 118.pdbqt |
| Ligand.120 | 6918296 | dutasteride | 120.pdbqt |
| Ligand.124 | 60857 | zolmitriptan | 124.pdbqt |
| Ligand.125 | 5755 | prednisolone | 125.pdbqt |
| Ligand.126 | 4679 | pantoprazole | 126.pdbqt |
| Ligand.127 | 5702160 | famotidine | 127.pdbqt |
| Ligand.128 | 3715 | indomethacin | 128.pdbqt |
| Ligand.129 | 3168 | droperidol | 129.pdbqt |
| Ligand.132 | 2724385 | digoxin | 132.pdbqt |
| Ligand.133 | 71301 | nebivolol | 133.pdbqt |
| Ligand.135 | 447043 | azithromycin | 135.pdbqt |
| Ligand.137 | 54682461 | tipranavir | 137.pdbqt |
| Ligand.140 | 3373 | flumazenil | 140.pdbqt |
| Ligand.141 | 55283 | itraconazole | 141.pdbqt |
| Ligand.142 | 2725 | chlorpheniramine | 142.pdbqt |
| Ligand.146 | 16362 | pimozide | 146.pdbqt |
| Ligand.147 | 9552079 | chlorhexidine | 147.pdbqt |
| Ligand.148 | 3440 | furosemide | 148.pdbqt |
| Ligand.149 | 54746 | cabergoline | 149.pdbqt |
| Ligand.150 | 7029 | diethylpropion | 150.pdbqt |
| Ligand.151 | 60654 | dolasetron | 151.pdbqt |
| Ligand.152 | 3345 | fentanyl | 152.pdbqt |
| Ligand.153 | 4585 | olanzapine | 153.pdbqt |
| Ligand.154 | 60877 | emtricitabine | 154.pdbqt |
| Ligand.155 | 6445226 | dabigatran_etexilate | 155.pdbqt |
| Ligand.156 | 4911 | probenecid | 156.pdbqt |
| Ligand.157 | 5282226 | travoprost | 157.pdbqt |
| Ligand.160 | 2337 | benzocaine | 160.pdbqt |
| Ligand.161 | 3241 | epinastine | 161.pdbqt |
| Ligand.162 | 11333 | lactulose | 162.pdbqt |
| Ligand.164 | 34698 | teniposide | 164.pdbqt |
| Ligand.165 | 6323490 | rifabutin | 165.pdbqt |
| Ligand.167 | 56959 | ranolazine | 167.pdbqt |
| Ligand.169 | 5572 | trihexyphenidyl | 169.pdbqt |
| Ligand.170 | 60953 | capecitabine | 170.pdbqt |
| Ligand.171 | 56339 | fosphenytoin | 171.pdbqt |
| Ligand.173 | 4004 | malathion | 173.pdbqt |
| Ligand.175 | 5625 | delavirdine | 175.pdbqt |
| Ligand.176 | 3478 | glipizide | 176.pdbqt |
| Ligand.179 | 2520 | verapamil | 179.pdbqt |
| Ligand.182 | 2182 | anagrelide | 182.pdbqt |
| Ligand.184 | 150610 | ertapenem | 184.pdbqt |
| Ligand.186 | 60753 | ibutilide | 186.pdbqt |
| Ligand.189 | 1349907 | methimazole | 189.pdbqt |
| Ligand.190 | 10531 | dihydroergotamine | 190.pdbqt |
| Ligand.191 | 444033 | ciclesonide | 191.pdbqt |
| Ligand.192 | 4369359 | sitagliptin | 192.pdbqt |
| Ligand.193 | 51263 | alfentanil | 193.pdbqt |
| Ligand.195 | 5865 | prednisone | 195.pdbqt |
| Ligand.196 | 2118 | alprazolam | 196.pdbqt |
| Ligand.197 | 5284566 | granisetron | 197.pdbqt |
| Ligand.198 | 5353562 | dacarbazine | 198.pdbqt |
| Ligand.199 | 441383 | terconazole | 199.pdbqt |
| Ligand.200 | 119570 | pramipexole | 200.pdbqt |
| Ligand.201 | 2554 | carbamazepine | 201.pdbqt |
| Ligand.202 | 441243 | saquinavir | 202.pdbqt |
| Ligand.205 | 5291 | imatinib | 205.pdbqt |
| Ligand.207 | 5073 | risperidone | 207.pdbqt |
| Ligand.208 | 5533 | trazodone | 208.pdbqt |
| Ligand.209 | 2141 | amifostine | 209.pdbqt |
| Ligand.211 | 3410 | formoterol | 211.pdbqt |
| Ligand.212 | 3676 | lidocaine | 212.pdbqt |
| Ligand.213 | 441278 | pentazocine | 213.pdbqt |
| Ligand.214 | 5978 | vincristine | 214.pdbqt |
| Ligand.215 | 2099 | alosetron | 215.pdbqt |
| Ligand.216 | 3690 | ifosfamide | 216.pdbqt |
| Ligand.217 | 129211 | tamsulosin | 217.pdbqt |
| Ligand.218 | 8223 | ergotamine | 218.pdbqt |
| Ligand.219 | 338 | salicylic_acid | 219.pdbqt |
| Ligand.222 | 8612 | chloroprocaine | 222.pdbqt |
| Ligand.224 | 2678 | cetirizine | 224.pdbqt |
| Ligand.227 | 62920 | diltiazem | 227.pdbqt |
| Ligand.228 | 68844 | brinzolamide | 228.pdbqt |
| Ligand.229 | 5486971 | pregabalin | 229.pdbqt |
| Ligand.230 | 4189 | miconazole | 230.pdbqt |
| Ligand.231 | 3000540 | lincomycin | 231.pdbqt |
| Ligand.232 | 4927 | promethazine | 232.pdbqt |
| Ligand.235 | 4845 | pirbuterol | 235.pdbqt |
| Ligand.236 | 3825 | ketoprofen | 236.pdbqt |
| Ligand.237 | 9875401 | rivaroxaban | 237.pdbqt |
| Ligand.242 | 1548887 | sulindac | 242.pdbqt |
| Ligand.244 | 5284513 | acitretin | 244.pdbqt |
| Ligand.246 | 5353853 | oxiconazole | 246.pdbqt |
| Ligand.249 | 174174 | atropine | 249.pdbqt |
| Ligand.250 | 36339 | etomidate | 250.pdbqt |
| Ligand.252 | 3114 | disopyramide | 252.pdbqt |
| Ligand.253 | 657237 | fludarabine | 253.pdbqt |
| Ligand.254 | 3339 | fenofibrate | 254.pdbqt |
| Ligand.255 | 5311221 | latanoprost | 255.pdbqt |
| Ligand.256 | 2082 | albendazole | 256.pdbqt |
| Ligand.257 | 64139 | efavirenz | 257.pdbqt |
| Ligand.258 | 29029 | clindamycin | 258.pdbqt |
| Ligand.259 | 3702 | indapamide | 259.pdbqt |
| Ligand.260 | 44093 | captopril | 260.pdbqt |
| Ligand.261 | 4932 | propafenone | 261.pdbqt |
| Ligand.262 | 54687 | pravastatin | 262.pdbqt |
| Ligand.265 | 5391 | temazepam | 265.pdbqt |
| Ligand.267 | 3467 | gentamicin | 267.pdbqt |
| Ligand.269 | 5826 | amphetamine | 269.pdbqt |
| Ligand.270 | 5281071 | olopatadine | 270.pdbqt |
| Ligand.271 | 91270 | moexipril | 271.pdbqt |
| Ligand.274 | 119182 | clofarabine | 274.pdbqt |
| Ligand.276 | 5284549 | dorzolamide | 276.pdbqt |
| Ligand.280 | 2094 | allopurinol | 280.pdbqt |
| Ligand.283 | 6010 | methyltestosterone | 283.pdbqt |
| Ligand.284 | 2576 | carisoprodol | 284.pdbqt |
| Ligand.285 | 4748 | perphenazine | 285.pdbqt |
| Ligand.286 | 2484 | butenafine | 286.pdbqt |
| Ligand.289 | 6279 | medroxyprogesterone | 289.pdbqt |
| Ligand.290 | 152946 | moxifloxacin | 290.pdbqt |
| Ligand.291 | 6335412 | balsalazide | 291.pdbqt |
| Ligand.293 | 16231 | amiloride | 293.pdbqt |
| Ligand.294 | 11079 | naphazoline | 294.pdbqt |
| Ligand.295 | 3156 | doxapram | 295.pdbqt |
| Ligand.297 | 6321424 | ivermectin | 297.pdbqt |
| Ligand.298 | 3559 | haloperidol | 298.pdbqt |
| Ligand.300 | 3394 | flurbiprofen | 300.pdbqt |
| Ligand.301 | 5362124 | benazepril | 301.pdbqt |
| Ligand.302 | 39147 | nadolol | 302.pdbqt |
| Ligand.303 | 1978 | acebutolol | 303.pdbqt |
| Ligand.305 | 5029 | rabeprazole | 305.pdbqt |
| Ligand.306 | 2266 | azelaic_acid | 306.pdbqt |
| Ligand.307 | 4192 | midazolam | 307.pdbqt |
| Ligand.311 | 213039 | darunavir | 311.pdbqt |
| Ligand.312 | 124087 | desloratadine | 312.pdbqt |
| Ligand.313 | 3333 | felodipine | 313.pdbqt |
| Ligand.314 | 4829 | pioglitazone | 314.pdbqt |
| Ligand.315 | 53232 | lovastatin | 315.pdbqt |
| Ligand.318 | 3902 | letrozole | 318.pdbqt |
| Ligand.319 | 10836 | methamphetamine | 319.pdbqt |
| Ligand.320 | 446987 | fosfomycin | 320.pdbqt |
| Ligand.323 | 3100 | diphenhydramine | 323.pdbqt |
| Ligand.324 | 392622 | ritonavir | 324.pdbqt |
| Ligand.325 | 1986 | acetazolamide | 325.pdbqt |
| Ligand.326 | 43815 | paroxetine | 326.pdbqt |
| Ligand.327 | 2995 | desipramine | 327.pdbqt |
| Ligand.328 | 5152 | salmeterol | 328.pdbqt |
| Ligand.329 | 5288826 | morphine | 329.pdbqt |
| Ligand.331 | 60648 | tiagabine | 331.pdbqt |
| Ligand.335 | 6433272 | nystatin | 335.pdbqt |
| Ligand.336 | 9294 | ephedrine | 336.pdbqt |
| Ligand.337 | 441199 | cefoxitin | 337.pdbqt |
| Ligand.338 | 4107 | methocarbamol | 338.pdbqt |
| Ligand.340 | 151165 | aprepitant | 340.pdbqt |
| Ligand.342 | 5757 | estradiol | 342.pdbqt |
| Ligand.346 | 54676228 | piroxicam | 346.pdbqt |
| Ligand.347 | 6041 | phenylephrine | 347.pdbqt |
| Ligand.348 | 150311 | ezetimibe | 348.pdbqt |
| Ligand.351 | 3454 | ganciclovir | 351.pdbqt |
| Ligand.354 | 2818 | clozapine | 354.pdbqt |
| Ligand.359 | 148192 | atazanavir | 359.pdbqt |
| Ligand.360 | 2160 | amitriptyline | 360.pdbqt |
| Ligand.362 | 3476 | glimepiride | 362.pdbqt |
| Ligand.364 | 77991 | rivastigmine | 364.pdbqt |
| Ligand.365 | 54686764 | demeclocycline | 365.pdbqt |
| Ligand.367 | 6249 | ampicillin | 367.pdbqt |
| Ligand.370 | 47472 | butoconazole | 370.pdbqt |
| Ligand.371 | 3261 | estazolam | 371.pdbqt |
| Ligand.372 | 4913 | procainamide | 372.pdbqt |
| Ligand.374 | 6918462 | retapamulin | 374.pdbqt |
| Ligand.375 | 3696 | imipramine | 375.pdbqt |
| Ligand.377 | 5311027 | bimatoprost | 377.pdbqt |
| Ligand.378 | 3157 | doxazosin | 378.pdbqt |
| Ligand.379 | 3372 | fluphenazine | 379.pdbqt |
| Ligand.381 | 2022 | acyclovir | 381.pdbqt |
| Ligand.382 | 36314 | paclitaxel | 382.pdbqt |
| Ligand.384 | 62816 | colestipol | 384.pdbqt |
| Ligand.389 | 3108 | dipyridamole | 389.pdbqt |
| Ligand.391 | 64143 | nelfinavir | 391.pdbqt |
| Ligand.393 | 50599 | didanosine | 393.pdbqt |
| Ligand.394 | 5578 | trimethoprim | 394.pdbqt |
| Ligand.395 | 2284 | baclofen | 395.pdbqt |
| Ligand.396 | 681 | dopamine | 396.pdbqt |
| Ligand.398 | 3011155 | nelarabine | 398.pdbqt |
| Ligand.399 | 3821 | ketamine | 399.pdbqt |
| Ligand.400 | 5462516 | telithromycin | 400.pdbqt |
| Ligand.402 | 5310966 | varenicline | 402.pdbqt |
| Ligand.403 | 3958 | lorazepam | 403.pdbqt |
| Ligand.404 | 60815 | remifentanil | 404.pdbqt |
| Ligand.405 | 2732 | chlorthalidone | 405.pdbqt |
| Ligand.406 | 60855 | zanamivir | 406.pdbqt |
| Ligand.407 | 3062316 | dasatinib | 407.pdbqt |
| Ligand.408 | 5546 | triamterene | 408.pdbqt |
| Ligand.409 | 3121 | valproic_acid | 409.pdbqt |
| Ligand.410 | 3749 | irbesartan | 410.pdbqt |
| Ligand.411 | 3033 | diclofenac | 411.pdbqt |
| Ligand.412 | 9651 | galantamine | 412.pdbqt |
| Ligand.413 | 4054 | memantine | 413.pdbqt |
| Ligand.414 | 2913 | cyproheptadine | 414.pdbqt |
| Ligand.415 | 5493381 | deferasirox | 415.pdbqt |
| Ligand.417 | 32798 | clobetasol | 417.pdbqt |
| Ligand.422 | 3883 | lansoprazole | 422.pdbqt |
| Ligand.423 | 5426 | thalidomide | 423.pdbqt |
| Ligand.424 | 4891 | praziquantel | 424.pdbqt |
| Ligand.428 | 2405 | bisoprolol | 428.pdbqt |
| Ligand.431 | 59768 | esmolol | 431.pdbqt |
| Ligand.434 | 5035 | raloxifene | 434.pdbqt |
| Ligand.435 | 2733 | chlorzoxazone | 435.pdbqt |
| Ligand.438 | 3016 | diazepam | 438.pdbqt |
| Ligand.440 | 31378 | fludrocortisone | 440.pdbqt |
| Ligand.441 | 2764 | ciprofloxacin | 441.pdbqt |
| Ligand.442 | 1983 | acetaminophen | 442.pdbqt |
| Ligand.444 | 60843 | pemetrexed | 444.pdbqt |
| Ligand.445 | 4095 | methadone | 445.pdbqt |
| Ligand.448 | 456201 | ketoconazole | 448.pdbqt |
| Ligand.449 | 2478 | busulfan | 449.pdbqt |
| Ligand.451 | 26757 | selegiline | 451.pdbqt |
| Ligand.452 | 2474 | bupivacaine | 452.pdbqt |
| Ligand.453 | 2756 | cimetidine | 453.pdbqt |
| Ligand.455 | 3516 | guaifenesin | 455.pdbqt |
| Ligand.456 | 3519 | guanfacine | 456.pdbqt |
| Ligand.458 | 443872 | eplerenone | 458.pdbqt |
| Ligand.459 | 65863 | sertaconazole | 459.pdbqt |
| Ligand.460 | 3356 | flecainide | 460.pdbqt |
| Ligand.461 | 4168 | metoclopramide | 461.pdbqt |
| Ligand.463 | 6083 | adenosine | 463.pdbqt |
| Ligand.464 | 4771 | phentermine | 464.pdbqt |
| Ligand.465 | 208902 | ramelteon | 465.pdbqt |
| Ligand.466 | 5320 | sulfacetamide | 466.pdbqt |
| Ligand.467 | 5311052 | clocortolone | 467.pdbqt |
| Ligand.468 | 54841 | atomoxetine | 468.pdbqt |
| Ligand.470 | 3386 | fluoxetine | 470.pdbqt |
| Ligand.471 | 1775 | phenytoin | 471.pdbqt |
| Ligand.472 | 4909 | primidone | 472.pdbqt |
| Ligand.474 | 5071 | rimantadine | 474.pdbqt |
| Ligand.475 | 16850 | fluorescein | 475.pdbqt |
| Ligand.476 | 2801 | clomipramine | 476.pdbqt |
| Ligand.477 | 9034 | methohexital | 477.pdbqt |
| Ligand.478 | 65981 | repaglinide | 478.pdbqt |
| Ligand.479 | 25244225 | heparin | 479.pdbqt |
| Ligand.483 | 5324346 | fluvoxamine | 483.pdbqt |
| Ligand.484 | 5311066 | desonide | 484.pdbqt |
| Ligand.485 | 216239 | sorafenib | 485.pdbqt |
| Ligand.488 | 27447 | cephalexin | 488.pdbqt |
| Ligand.490 | 5284570 | hydromorphone | 490.pdbqt |
| Ligand.492 | 5775 | phentolamine | 492.pdbqt |
| Ligand.496 | 3341 | fenoldopam | 496.pdbqt |
| Ligand.497 | 123631 | gefitinib | 497.pdbqt |
| Ligand.499 | 5732 | zolpidem | 499.pdbqt |
| Ligand.500 | 3365 | fluconazole | 500.pdbqt |
| Ligand.501 | 33624 | timolol | 501.pdbqt |
| Ligand.504 | 4601 | orphenadrine | 504.pdbqt |
| Ligand.508 | 5719 | zaleplon | 508.pdbqt |
| Ligand.510 | 5282381 | misoprostol | 510.pdbqt |
| Ligand.512 | 5479529 | cefuroxime | 512.pdbqt |
| Ligand.513 | 2162 | amlodipine | 513.pdbqt |
| Ligand.514 | 3826 | ketorolac | 514.pdbqt |
| Ligand.516 | 446157 | rosuvastatin | 516.pdbqt |
| Ligand.523 | 3005573 | toremifene | 523.pdbqt |
| Ligand.532 | 37542 | ribavirin | 532.pdbqt |
| Ligand.536 | 2583 | carteolol | 536.pdbqt |
| Ligand.537 | 9571074 | cefditoren | 537.pdbqt |
| Ligand.540 | 460612 | melphalan | 540.pdbqt |
| Ligand.541 | 60700 | topotecan | 541.pdbqt |
| Ligand.543 | 2249 | atenolol | 543.pdbqt |
| Ligand.544 | 4915 | procarbazine | 544.pdbqt |
| Ligand.545 | 4058 | meperidine | 545.pdbqt |
| Ligand.546 | 55891 | fosinopril | 546.pdbqt |
| Ligand.547 | 57469 | imiquimod | 547.pdbqt |
| Ligand.548 | 4763 | phenobarbital | 548.pdbqt |
| Ligand.549 | 8271 | mephobarbital | 549.pdbqt |
| Ligand.550 | 3219 | emedastine | 550.pdbqt |
| Ligand.551 | 123606 | almotriptan | 551.pdbqt |
| Ligand.552 | 5833 | spironolactone | 552.pdbqt |
| Ligand.553 | 65016 | amprenavir | 553.pdbqt |
| Ligand.554 | 5359476 | sulfasalazine | 554.pdbqt |
| Ligand.555 | 5770 | reserpine | 555.pdbqt |
| Ligand.556 | 30323 | daunorubicin | 556.pdbqt |
| Ligand.557 | 60773 | valacyclovir | 557.pdbqt |
| Ligand.558 | 3182 | dyphylline | 558.pdbqt |
| Ligand.559 | 5078 | rizatriptan | 559.pdbqt |
| Ligand.560 | 9642 | fluocinonide | 560.pdbqt |
| Ligand.562 | 5311309 | nateglinide | 562.pdbqt |
| Ligand.563 | 5329102 | sunitinib | 563.pdbqt |
| Ligand.566 | 71273 | ropivacaine | 566.pdbqt |
| Ligand.569 | 5403 | terbutaline | 569.pdbqt |
| Ligand.570 | 6918456 | prasugrel | 570.pdbqt |
| Ligand.571 | 156391 | naproxen | 571.pdbqt |
| Ligand.573 | 4201 | minoxidil | 573.pdbqt |
| Ligand.574 | 6196 | oxacillin | 574.pdbqt |
| Ligand.576 | 3598 | hexachlorophene | 576.pdbqt |
| Ligand.577 | 151171 | conivaptan | 577.pdbqt |
| Ligand.578 | 2662 | celecoxib | 578.pdbqt |
| Ligand.579 | 54786 | treprostinil | 579.pdbqt |
| Ligand.582 | 9433 | aminophylline | 582.pdbqt |
| Ligand.583 | 2905 | cyclopentolate | 583.pdbqt |
| Ligand.584 | 11683 | megestrol | 584.pdbqt |
| Ligand.586 | 3869 | labetalol | 586.pdbqt |
| Ligand.587 | 3639 | hydrochlorothiazide | 587.pdbqt |
| Ligand.588 | 4409 | nabumetone | 588.pdbqt |
| Ligand.590 | 60838 | irinotecan | 590.pdbqt |
| Ligand.591 | 443879 | tolterodine | 591.pdbqt |
| Ligand.593 | 441401 | linezolid | 593.pdbqt |
| Ligand.594 | 439260 | norepinephrine | 594.pdbqt |
| Ligand.596 | 6018 | tetrabenazine | 596.pdbqt |
| Ligand.597 | 54892 | quinapril | 597.pdbqt |
| Ligand.600 | 60823 | atorvastatin | 600.pdbqt |
| Ligand.603 | 4634 | oxybutynin | 603.pdbqt |
| Ligand.604 | 3637 | hydralazine | 604.pdbqt |
| Ligand.609 | 5358 | sumatriptan | 609.pdbqt |
| Ligand.611 | 60606 | clopidogrel | 611.pdbqt |
| Ligand.612 | 6714002 | prednicarbate | 612.pdbqt |
| Ligand.614 | 125017 | desvenlafaxine | 614.pdbqt |
| Ligand.616 | 2585 | carvedilol | 616.pdbqt |
| Ligand.618 | 4212 | mitoxantrone | 618.pdbqt |
| Ligand.619 | 4543 | nortriptyline | 619.pdbqt |
| Ligand.620 | 5284627 | topiramate | 620.pdbqt |
| Ligand.621 | 3463 | gemfibrozil | 621.pdbqt |
| Ligand.622 | 12560 | erythromycin | 622.pdbqt |
| Ligand.623 | 115237 | paliperidone | 623.pdbqt |
| Ligand.625 | 2244 | aspirin | 625.pdbqt |
| Ligand.626 | 5281037 | eprosartan | 626.pdbqt |
| Ligand.628 | 4539 | norfloxacin | 628.pdbqt |
| Ligand.629 | 1549008 | terbinafine | 629.pdbqt |
| Ligand.630 | 5095 | ropinirole | 630.pdbqt |
| Ligand.631 | 107807 | perindopril | 631.pdbqt |
| Ligand.632 | 3899 | leflunomide | 632.pdbqt |
| Ligand.634 | 5743 | dexamethasone | 634.pdbqt |
| Ligand.635 | 2216 | apraclonidine | 635.pdbqt |
| Ligand.636 | 3393 | flurazepam | 636.pdbqt |
| Ligand.637 | 5311000 | alclometasone | 637.pdbqt |
| Ligand.638 | 65028 | oseltamivir | 638.pdbqt |
| Ligand.640 | 4595 | ondansetron | 640.pdbqt |
| Ligand.641 | 5281004 | budesonide | 641.pdbqt |
| Ligand.642 | 441314 | miglitol | 642.pdbqt |
| Ligand.643 | 3672 | ibuprofen | 643.pdbqt |
| Ligand.644 | 5484727 | trandolapril | 644.pdbqt |
| Ligand.646 | 2749 | ciclopirox | 646.pdbqt |
| Ligand.652 | 5212 | sildenafil | 652.pdbqt |
| Ligand.653 | 5284583 | levetiracetam | 653.pdbqt |
| Ligand.656 | 3198 | econazole | 656.pdbqt |
| Ligand.657 | 4935 | proparacaine | 657.pdbqt |
| Ligand.658 | 3052776 | rasagiline | 658.pdbqt |
| Ligand.659 | 3002977 | maraviroc | 659.pdbqt |
| Ligand.661 | 5311067 | desoximetasone | 661.pdbqt |
| Ligand.662 | 3964 | loxapine | 662.pdbqt |
| Ligand.663 | 2727 | chlorpropamide | 663.pdbqt |
| Ligand.664 | 36294 | tobramycin | 664.pdbqt |
| Ligand.665 | 60825 | lamivudine | 665.pdbqt |
| Ligand.666 | 5452 | thioridazine | 666.pdbqt |
| Ligand.668 | 3354 | flavoxate | 668.pdbqt |
| Ligand.669 | 18283 | stavudine | 669.pdbqt |
| Ligand.671 | 60835 | duloxetine | 671.pdbqt |
| Ligand.672 | 2471 | bumetanide | 672.pdbqt |
| Ligand.674 | 4463 | nevirapine | 674.pdbqt |
| Ligand.675 | 36811 | dobutamine | 675.pdbqt |
| Ligand.676 | 5311068 | dexmedetomidine | 676.pdbqt |
| Ligand.678 | 47964 | cefadroxil | 678.pdbqt |
| Ligand.679 | 2477 | buspirone | 679.pdbqt |
| Ligand.680 | 2267 | azelastine | 680.pdbqt |
| Ligand.681 | 5734 | zonisamide | 681.pdbqt |
| Ligand.683 | 727 | lindane | 683.pdbqt |
| Ligand.684 | 3961 | losartan | 684.pdbqt |
| Ligand.686 | 441140 | griseofulvin | 686.pdbqt |
| Ligand.687 | 60750 | gemcitabine | 687.pdbqt |
| Ligand.688 | 5994 | progesterone | 688.pdbqt |
| Ligand.689 | 31703 | doxorubicin | 689.pdbqt |
| Ligand.690 | 4993 | pyrimethamine | 690.pdbqt |
| Ligand.691 | 5488548 | alvimopan | 691.pdbqt |
| Ligand.692 | 51039 | cefaclor | 692.pdbqt |
| Ligand.693 | 6005 | apomorphine | 693.pdbqt |
| Ligand.695 | 6323497 | rifapentine | 695.pdbqt |
| Ligand.696 | 5665 | vigabatrin | 696.pdbqt |
| Ligand.700 | 5284603 | oxycodone | 700.pdbqt |
| Ligand.701 | 1548972 | fluvastatin | 701.pdbqt |
| Ligand.702 | 152951 | argatroban | 702.pdbqt |
| Ligand.704 | 31307 | triamcinolone | 704.pdbqt |
| Ligand.705 | 40326 | permethrin | 705.pdbqt |
| Ligand.706 | 60795 | aripiprazole | 706.pdbqt |
| Ligand.707 | 6167 | colchicine | 707.pdbqt |
| Ligand.708 | 2726 | chlorpromazine | 708.pdbqt |
| Ligand.710 | 3117 | disulfiram | 710.pdbqt |
| Ligand.712 | 2712 | chlordiazepoxide | 712.pdbqt |
| Ligand.713 | 2803 | clonidine | 713.pdbqt |
| Ligand.715 | 39468 | levobunolol | 715.pdbqt |
| Ligand.716 | 77999 | rosiglitazone | 716.pdbqt |
| Ligand.718 | 4828 | pindolol | 718.pdbqt |
| Ligand.719 | 3342 | fenoprofen | 719.pdbqt |
| Ligand.720 | 4976 | protriptyline | 720.pdbqt |
| Ligand.721 | 3779 | isoproterenol | 721.pdbqt |
| Ligand.723 | 54675776 | tetracycline | 723.pdbqt |
| Ligand.728 | 18381 | dicloxacillin | 728.pdbqt |
| Ligand.732 | 3878 | lamotrigine | 732.pdbqt |
| Ligand.733 | 3291 | ethosuximide | 733.pdbqt |
| Ligand.734 | 2771 | citalopram | 734.pdbqt |
| Ligand.735 | 5362420 | verteporfin | 735.pdbqt |
| Ligand.736 | 6741 | methylprednisolone | 736.pdbqt |
| Ligand.739 | 47641 | naftifine | 739.pdbqt |
| Ligand.740 | 2761171 | ethionamide | 740.pdbqt |
| Ligand.742 | 2540 | candesartan | 742.pdbqt |
| Ligand.743 | 3652 | hydroxychloroquine | 743.pdbqt |
| Ligand.744 | 4205 | mirtazapine | 744.pdbqt |
| Ligand.745 | 4197 | milrinone | 745.pdbqt |
| Ligand.746 | 5184 | scopolamine | 746.pdbqt |
| Ligand.747 | 5311412 | rimexolone | 747.pdbqt |
| Ligand.751 | 71158 | acamprosate | 751.pdbqt |
| Ligand.752 | 131536 | fosamprenavir | 752.pdbqt |
| Ligand.753 | 5362440 | indinavir | 753.pdbqt |
| Ligand.754 | 2519 | caffeine | 754.pdbqt |
| Ligand.756 | 441300 | abacavir | 756.pdbqt |
| Ligand.757 | 4906 | prilocaine | 757.pdbqt |
| Ligand.759 | 5983 | physostigmine | 759.pdbqt |
| Ligand.760 | 216326 | lenalidomide | 760.pdbqt |
| Ligand.761 | 4211 | mitotane | 761.pdbqt |
| Ligand.762 | 60846 | valsartan | 762.pdbqt |
| Ligand.763 | 3658 | hydroxyzine | 763.pdbqt |
| Ligand.765 | 4594 | omeprazole | 765.pdbqt |
| Ligand.766 | 5487 | tizanidine | 766.pdbqt |
| Ligand.767 | 3446 | gabapentin | 767.pdbqt |
| Ligand.768 | 5816 | epinephrine | 768.pdbqt |
| Ligand.769 | 2092 | alfuzosin | 769.pdbqt |
| Ligand.770 | 5656 | venlafaxine | 770.pdbqt |
| Ligand.773 | 60854 | ziprasidone | 773.pdbqt |
| Ligand.774 | 77993 | eletriptan | 774.pdbqt |
| Ligand.775 | 153941 | entecavir | 775.pdbqt |
| Ligand.776 | 5910 | pilocarpine | 776.pdbqt |
| Ligand.782 | 54678486 | warfarin | 782.pdbqt |
| Ligand.783 | 5362129 | ramipril | 783.pdbqt |
| Ligand.785 | 5284592 | nabilone | 785.pdbqt |
| Ligand.786 | 5361092 | butorphanol | 786.pdbqt |
| Ligand.787 | 41693 | sufentanil | 787.pdbqt |
| Ligand.788 | 14052 | ethambutol | 788.pdbqt |
| Ligand.791 | 34312 | oxcarbazepine | 791.pdbqt |
| Ligand.792 | 123610 | eptifibatide | 792.pdbqt |
| Ligand.795 | 5344 | sulfisoxazole | 795.pdbqt |
| Ligand.798 | 2812 | clotrimazole | 798.pdbqt |
| Ligand.800 | 2157 | amiodarone | 800.pdbqt |
| Ligand.802 | 54454 | simvastatin | 802.pdbqt |
| Ligand.803 | 5002 | quetiapine | 803.pdbqt |
| Ligand.804 | 4195 | midodrine | 804.pdbqt |
| Ligand.806 | 2375 | bicalutamide | 806.pdbqt |
| Ligand.807 | 443958 | amcinonide | 807.pdbqt |
| Ligand.808 | 84029 | clarithromycin | 808.pdbqt |
| Ligand.811 | 143 | leucovorin | 811.pdbqt |
| Ligand.812 | 3657 | hydroxyurea | 812.pdbqt |
| Ligand.813 | 4178 | mexiletine | 813.pdbqt |
| Ligand.814 | 110634 | vardenafil | 814.pdbqt |
| Ligand.815 | 74989 | atovaquone | 815.pdbqt |
| Ligand.819 | 4946 | propranolol | 819.pdbqt |
| Ligand.820 | 36462 | etoposide | 820.pdbqt |
| Ligand.821 | 3278 | ethacrynic_acid | 821.pdbqt |
| Ligand.822 | 2955 | dapsone | 822.pdbqt |
| Ligand.823 | 4768 | phenoxybenzamine | 823.pdbqt |
| Ligand.824 | 110635 | tadalafil | 824.pdbqt |
| Ligand.825 | 3767 | isoniazid | 825.pdbqt |
| Ligand.826 | 441335 | mometasone | 826.pdbqt |
| Ligand.827 | 71616 | voriconazole | 827.pdbqt |
| Ligand.828 | 4440 | naratriptan | 828.pdbqt |
| Ligand.829 | 3042 | dicyclomine | 829.pdbqt |
| Ligand.830 | 4616 | oxazepam | 830.pdbqt |
| Ligand.831 | 3308 | etodolac | 831.pdbqt |
| Ligand.832 | 5479530 | ceftriaxone | 832.pdbqt |
| Ligand.834 | 5210 | sibutramine | 834.pdbqt |
| Ligand.839 | 11243969 | saxagliptin | 839.pdbqt |
| Ligand.842 | 656719 | lubiprostone | 842.pdbqt |
| Ligand.851 | 10026 | amyl_nitrite | 851.pdbqt |
| Ligand.853 | 6915944 | cefdinir | 853.pdbqt |
| Ligand.856 | 6445540 | ixabepilone | 856.pdbqt |
| Ligand.865 | 657298 | propylthiouracil | 865.pdbqt |
| Ligand.866 | 3292 | ethotoin | 866.pdbqt |
| Ligand.867 | 5526 | tranexamic_acid | 867.pdbqt |
| Ligand.871 | 4044 | mefenamic_acid | 871.pdbqt |
| Ligand.873 | 5381 | tazarotene | 873.pdbqt |
| Ligand.874 | 4100 | methazolamide | 874.pdbqt |
| Ligand.875 | 5556 | triazolam | 875.pdbqt |
| Ligand.876 | 2187 | anastrozole | 876.pdbqt |
| Ligand.882 | 82146 | bexarotene | 882.pdbqt |
| Ligand.891 | 3331 | felbamate | 891.pdbqt |
| Ligand.892 | 5281104 | paricalcitol | 892.pdbqt |
| Ligand.895 | 71329 | dofetilide | 895.pdbqt |
| Ligand.900 | 3324 | famciclovir | 900.pdbqt |
| Ligand.901 | 60198 | exemestane | 901.pdbqt |
| Ligand.902 | 57363 | finasteride | 902.pdbqt |
| Ligand.906 | 51634 | miglustat | 906.pdbqt |
| Ligand.907 | 28417 | danazol | 907.pdbqt |
| Ligand.908 | 6476 | methsuximide | 908.pdbqt |
| Ligand.910 | 5161 | salsalate | 910.pdbqt |
| Ligand.912 | 42113 | desflurane | 912.pdbqt |
| Ligand.916 | 20279 | cladribine | 916.pdbqt |
| Ligand.917 | 151075 | nepafenac | 917.pdbqt |
| Ligand.919 | 5453 | thiotepa | 919.pdbqt |
| Ligand.923 | 157922 | methyl_aminolevulinate | 923.pdbqt |
| Ligand.924 | 5717 | zafirlukast | 924.pdbqt |
| Ligand.934 | 5206 | sevoflurane | 934.pdbqt |
| Ligand.938 | 5503 | tolazamide | 938.pdbqt |
| Ligand.939 | 446541 | mycophenolic_acid | 939.pdbqt |
| Ligand.940 | 4170 | metolazone | 940.pdbqt |
| Ligand.941 | 3226 | enflurane | 941.pdbqt |
| Ligand.942 | 68740 | zoledronic_acid | 942.pdbqt |
| Ligand.946 | 3763 | isoflurane | 946.pdbqt |
| Ligand.947 | 54686904 | tigecycline | 947.pdbqt |
| Ligand.950 | 3019 | diazoxide | 950.pdbqt |
LLNL-WEB-655656