Computed Conformers vs. Target-Bound Conformations

superposition CAS-No. conformers rot. bonds heavy atoms ligand instances
Acarbose 056180940 download 5 23 ACR download
Acepromazine 000061007 download 5 23 PMZ download
Acetazolamide 000059665 download 3 13 AZM download
Acetylcholine 000051843 download 4 10 ACH download
Acetylsalicylic acid 000050782 download 3 13 AIN download
Aciclovir 059277893 download 4 16 AC2 download
Ademetionine 029908030 download 7 27 SAM download
Adenosine 000058617 download 2 19 ADN download
Amiloride 002609463 download 3 15 AMR download
Aminobutyric acid 028805767 download 3 7 ABU download
Aminocaproic acid 000060322 download 5 9 ACA, AHA download
Aminosalicylic acid 000065496 download 1 11 BHA download
Ampicillin 000069534 download 5 24 AIC download
Amprenavir 161814499 download 13 35 478 download
Androstanolone 000521186 download 0 21 DHT download
Argatroban 074863846 download 11 35 MIT download
Ascorbic acid (vit C) 000050817 download 2 12 ASC download
Atorvastatin 134523005 download 13 41 117 download
Azithromycin 083905015 download 22 52 ZIT download
Benzydamine 003416248 download 1 12 1GN, GCS, 1PA download
Benzyl benzoate 000120514 download 4 16 BZM download
Benzylpenicillin 000061336 download 5 23 PNN download
Bepridil 064706543 download 10 27 BEP download
Betacarotene 007235407 download 10 40 BCR download
Betaine hydrochloride 000590465 download 2 8 BET download
Biotin 000058855 download 5 16 BTN download
Brinzolamide 138890627 download 7 23 BZ1 download
Calcifediol 019356173 download 6 29 VDY download
Calcipotriol 112965216 download 5 30 MC9 download
Calcitriol 032222063 download 6 30 VDX download
Captopril 062571862 download 4 14 MCO download
Carbachol 000051832 download 4 10 CCE download
Carbenoxolone 005697563 download 6 41 CBO download
Cefalotin 000153617 download 8 26 CLS download
Celecoxib 184007952 download 4 26 CEL download
Cetrimonium 006899101 download 15 20 16A download
Chlorambucil 000305033 download 9 19 CBL download
Chlortetracycline 000057625 download 2 33 CTC download
Chromium (51Cr) edetate 027849894 download 11 20 EDT download
Ciprofloxacin 085721331 download 3 24 CPF download
Citicoline 000987780 download 10 31 CDC download
Citric acid 000077929 download 5 13 CIT download
Clindamycin 018323449 download 8 27 CLY download
Cloxacillin 000061723 download 5 29 CXN download
Cocaine 000050362 download 5 22 COC download
Cycloserine 000068417 download 0 7 4AX download
Cyclothiazide 002259963 download 2 24 CYZ download
Cytarabine 000147944 download 2 17 AR3 download
Daunorubicin 020830813 download 4 38 DM1 download
Delavirdine 136817599 download 7 32 SPP download
Dexamethasone 000050022 download 2 28 DEX download
Dexrazoxane 024584096 download 3 19 CDX download
Dextrothyroxine 000051490 download 5 24 T44 download
Diclofenac 015307865 download 4 19 DIF download
Didanosine 069655056 download 2 17 2DI download
Didecyldimethylammonium chloride 007173515 download 18 23 10A download
Diethylstilbestrol 000056531 download 4 20 DES download
Docetaxel 114977285 download 19 58 TXL download
Donepezil 120014064 download 6 28 E20 download
Dopamine 000051616 download 2 11 LDP download
Dorzolamide 120279961 download 3 19 ETS download
Doxorubicin 023214928 download 5 39 DM2 download
Efavirenz 154598524 download 3 21 EFZ download
Epinephrine 000051434 download 3 13 ALE download
Erythromycin 000114078 download 21 51 ERY download
Etacrynic acid 000058548 download 6 19 EAA download
Fluconazole 086386734 download 5 22 TPF download
Fludrocortisone 000127311 download 2 27 ZK5 download
Flufenamic acid 000530789 download 4 20 FLF download
Flurbiprofen 005104494 download 3 18 FLP download
Folic acid 000059303 download 10 32 FA, FOL, 1PA download
Foscarnet 004428959 download 1 7 PPF download
Fosfomycin 023155024 download 1 8 FCN download
Fosfonet 004408780 download 2 8 PAE download
Fructose 1,6-diphosphat 000488697 download 6 20 AFP, BFP, FBP download
Fumaric acid 000110178 download 2 8 FUM, MAE download
Fusidic acid 006990063 download 6 37 FUA download
Galactose 026566610 download 1 12 GAL, GLA, GLB, GLC download
Galantamine 000357700 download 1 21 GNT download
Ganciclovir 082410320 download 5 18 GA2 download
Gemcitabine 095058814 download 2 18 GEO download
Glucose 000050997 download 1 12 AGC, BGC download
Glutamic acid hydrochloride 000138158 download 4 10 DGL download
Glutathione 000070188 download 11 20 GSH download
Glycerol 000056815 download 2 6 CRY, GOL download
G-strophanthin 000630604 download 4 41 OBN download
Hexamidine 003811754 download 11 26 DID download
Histamine 000051456 download 2 8 HSM download
Homatropine 000087003 download 4 20 HTQ download
Ibuprofen 015687271 download 4 15 IBP download
Idarubicin 058957929 download 3 36 DM5 download
Idoxuridine 000054422 download 2 17 ID2 download
Imatinib 152459955 download 8 37 STI download
Indinavir 150378179 download 14 45 MK1 download
Indometacin 000053861 download 5 25 IMN download
Inosine 000058639 download 2 19 NOS download
Inositol 006917357 download 0 12 INS download
Itramin tosilate 013445631 download 1 11 TSU download
Kanamycin 000059018 download 6 33 KAN download
Ketoconazole 065277421 download 8 36 KTN download
Lactic acid 000050215 download 1 6 DLA, LAC download
Levodopa 000059927 download 3 14 DAH download
Levoglutamide 000056859 download 4 10 DGN download
Levonorgestrel 000797637 download 2 23 NOG download
Lisinopril 083915837 download 13 29 LPR download
Lopinavir 192725170 download 17 46 AB1 download
Loracarbef 076470661 download 5 24 LOR download
Lovastatin 075330755 download 7 29 803 download
Lysine 000056871 download 5 10 DLY download
Mandelic acid 000090642 download 2 11 RMN, SMN download
Mannitol 000069658 download 5 12 MTL download
Meglutol 000503491 download 4 11 MAH download
Melagatran 159776702 download 11 31 MEL download
Methionine 000063683 download 4 9 MED download
Methotrexate 000059052 download 10 33 MTX download
Metyrapone 000054364 download 3 17 MYT download
Mifepristone 084371653 download 3 32 486 download
Mitoguazone 000459869 download 5 13 MGB download
Monoethanolamine oleate 002272119 download 15 20 ELA, OLA download
Morphine 000057272 download 0 21 MOI download
Mupirocin 012650690 download 17 35 MRC download
Mycophenolic acid 024280931 download 6 23 MOA download
Nelfinavir 159989647 download 12 40 1UN download
Neomycin 001404042 download 9 42 NMY download
Nevirapine 129618402 download 1 20 NEV, NIV, NVP download
Nicotinamide 000098920 download 1 9 NCA download
Nicotine 000054115 download 1 12 NCT download
Nicotinic acid 000059676 download 1 9 NIO download
Nicotinyl alcohol 000100550 download 1 8 PYF download
Niflumic acid 004394007 download 4 20 NFL download
Norepinephrine 000051412 download 2 12 LNR download
Octopamine 000104143 download 2 11 OTR, OTS download
Oxyphenbutazone 000129204 download 5 24 OPB download
Paclitaxel 033069624 download 20 62 TA1 download
Paracetamol 000103902 download 2 11 NNS, TYL download
Paromomycin 007542372 download 9 42 PAR download
Pentamidine isethiona 000140647 download 10 25 PNT download
Pentostatin 053910251 download 2 19 DCF download
Phytomenadione 000084800 download 14 33 PQN download
Pleconaril 153168059 download 7 27 W11 download
Poly I:C 024939035 download 4 23 IMP download
Polyestradiol phosphate 028014462 download 0 20 EST download
Prasterone 000053430 download 0 21 AND download
Praziquantel 055268741 download 2 23 PZQ download
Propamidine 000104325 download 8 23 TNT download
Propofol 002078548 download 2 13 PFL download
Pyridoxal phosphate 000054477 download 4 16 PLP download
Pyrimethamine 000058140 download 2 17 CP6 download
Raloxifene 084449901 download 7 34 RAL download
Raltitrexed 112887680 download 10 32 D16 download
Retinol (vit A) 000068268 download 5 21 RTL download
Riboflavin (vit B2) 000083885 download 5 27 RBF download
Ribostamycin 025546650 download 6 31 RIO download
Risedronic acid 105462246 download 4 17 RIS download
Ritonavir 155213675 download 22 50 RIT download
Rosiglitazone 122320734 download 7 25 BRL download
Roxithromycin 080214831 download 27 58 ROX download
Salicylic acid 000069727 download 1 10 SAL download
Saquinavir 127779208 download 16 49 ROC download
Sirolimus 053123889 download 28 65 RAP download
Sorbitol 000050704 download 5 12 SOR download
Spectinomycin 001695778 download 2 23 SCM download
Streptomycin 000057921 download 11 40 SRY download
Sulfanilamide 000063741 download 1 11 SAN download
Sulfasalazine 000599791 download 6 28 SAS download
Tacrine 000321642 download 0 15 THA download
Tacrolimus 109581933 download 24 57 FK5 download
Technetium (99mTc) medronic acid 001984152 download 2 9 MDN download
Telithromycin 191114484 download 24 58 TEL download
Tetracycline 000060548 download 2 32 TAC download
Thiamine (vit B1) 000059438 download 4 18 VIB download
Tioctic acid 000062464 download 5 12 LPA download
Tiratricol 000051241 download 4 21 4HY download
Tobramycin 032986564 download 6 32 TOY download
Tranexamic acid 001197188 download 2 11 AMH download
Tretinoin 000302794 download 5 22 REA download
Triclosan 003380345 download 2 17 TCL download
Trifluoperazine 000117895 download 5 28 TFP download
Trimethoprim 000738705 download 5 21 TOP download
Tryptophan 000073223 download 3 15 DTR, LTR download
Ursodeoxycholic acid 000128132 download 4 28 IU5 download
Valpromide 002430275 download 5 10 VPR download
Vidarabine 005536174 download 2 19 ADN, RAB download
Warfarin 000081812 download 4 23 RWF, SWF download