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Congeneric ligands similar to S51
Computationally docked structures of congeneric ligands similar to
BDBM50329046
. This Compound is an exact match to PDB HET ID
S51
in crystal structure
3OQF
, and this crystal structure was used to guide the docking calculations.
Protein
3OQF
Reference
S51
,
BDBM50329046
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50329008
3OQF-results_50329008.mol2
11.4137
84
BDBM50329015
3OQF-results_50329015.mol2
10.7235
12
BDBM50329016
3OQF-results_50329016.mol2
12.8456
4
BDBM50329017
3OQF-results_50329017.mol2
12.5768
4
BDBM50329018
3OQF-results_50329018.mol2
13.0190
2
BDBM50329046
3OQF-results_50329046.mol2
12.1189
91
BDBM50329047
3OQF-results_50329047.mol2
13.2235
9
BDBM50329048
3OQF-results_50329048.mol2
12.1549
18
BDBM50352892
3OQF-results_50352892.mol2
12.7557
410;200;8
BDBM50352911
3OQF-results_50352911.mol2
12.9415
520
BDBM50352912
3OQF-results_50352912.mol2
11.7914
3400
BDBM50352996
3OQF-results_50352996.mol2
11.7248
761
BDBM50353003
3OQF-results_50353003.mol2
12.5938
25;26;14
BDBM50419724
3OQF-results_50419724.mol2
13.6255
427
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S51 from the 3OQF 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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