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 |
