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Congeneric ligands similar to 3CC
Computationally docked structures of congeneric ligands similar to
BDBM11031
. This Compound is an exact match to PDB HET ID
3CC
in crystal structure
2QO8
, and this crystal structure was used to guide the docking calculations.
Protein
2QO8
Reference
3CC
,
BDBM11031
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11029
2QO8-results_11029.mol2
3.5618
1;2
BDBM11031
2QO8-results_11031.mol2
4.7387
0.90
BDBM11032
2QO8-results_11032.mol2
5.1073
32
BDBM11036
2QO8-results_11036.mol2
3.9804
10
BDBM11037
2QO8-results_11037.mol2
4.3626
46
BDBM11038
2QO8-results_11038.mol2
3.1616
8
BDBM11039
2QO8-results_11039.mol2
5.1620
128
BDBM50155549
2QO8-results_50155549.mol2
4.9962
3
BDBM50155551
2QO8-results_50155551.mol2
3.7123
65
BDBM50155553
2QO8-results_50155553.mol2
3.8740
28
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3CC from the 2QO8 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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