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Congeneric ligands similar to 4B3
Computationally docked structures of congeneric ligands similar to
BDBM50219573
. This Compound is an exact match to PDB HET ID
4B3
in crystal structure
2QBQ
, and this crystal structure was used to guide the docking calculations.
Protein
2QBQ
Reference
4B3
,
BDBM50219573
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14266
2QBQ-results_14266.mol2
11.6645
250
BDBM50219570
2QBQ-results_50219570.mol2
12.7164
3
BDBM50219573
2QBQ-results_50219573.mol2
11.4293
36;26
BDBM50219574
2QBQ-results_50219574.mol2
11.1230
470
BDBM50219578
2QBQ-results_50219578.mol2
10.8968
120
BDBM50219579
2QBQ-results_50219579.mol2
10.0682
2000
BDBM50219587
2QBQ-results_50219587.mol2
10.8760
390
BDBM50219590
2QBQ-results_50219590.mol2
10.4689
310
BDBM50219591
2QBQ-results_50219591.mol2
12.8626
7
BDBM50219594
2QBQ-results_50219594.mol2
11.4568
190
BDBM50219597
2QBQ-results_50219597.mol2
10.4970
210
BDBM50219598
2QBQ-results_50219598.mol2
11.0685
390
BDBM50219601
2QBQ-results_50219601.mol2
11.3488
200
BDBM50219603
2QBQ-results_50219603.mol2
9.5005
1700
BDBM50219605
2QBQ-results_50219605.mol2
10.9956
3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4B3 from the 2QBQ 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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