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Congeneric ligands similar to RX6
Computationally docked structures of congeneric ligands similar to
BDBM50382331
. This Compound is an exact match to PDB HET ID
RX6
in crystal structure
3Q5H
, and this crystal structure was used to guide the docking calculations.
Protein
3Q5H
Reference
RX6
,
BDBM50382331
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM29929
3Q5H-results_29929.mol2
15.4982
6
BDBM29930
3Q5H-results_29930.mol2
14.3448
764
BDBM29935
3Q5H-results_29935.mol2
16.2763
4
BDBM50305452
3Q5H-results_50305452.mol2
13.9884
0.48;0.82;0.80
BDBM50305455
3Q5H-results_50305455.mol2
14.4732
1;3
BDBM50305456
3Q5H-results_50305456.mol2
11.0945
0.48;3
BDBM50305458
3Q5H-results_50305458.mol2
16.6574
0.87;8
BDBM50305462
3Q5H-results_50305462.mol2
13.9998
0.61;3
BDBM50305463
3Q5H-results_50305463.mol2
14.5185
0.62;2
BDBM50305466
3Q5H-results_50305466.mol2
13.7218
0.52;2
BDBM50382331
3Q5H-results_50382331.mol2
10.9207
0.48;0.42;0.56
BDBM50382332
3Q5H-results_50382332.mol2
12.6009
13;6;2
BDBM50382333
3Q5H-results_50382333.mol2
17.4647
1;0.15;0.33
BDBM50382334
3Q5H-results_50382334.mol2
13.6460
0.50;1;0.30;0.47
BDBM50382336
3Q5H-results_50382336.mol2
12.1488
5;3;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RX6 from the 3Q5H is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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