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Congeneric ligands similar to YDK
Computationally docked structures of congeneric ligands similar to
BDBM50243258
. This Compound is an exact match to PDB HET ID
YDK
in crystal structure
2YDK
, and this crystal structure was used to guide the docking calculations.
Protein
2YDK
Reference
YDK
,
BDBM50243258
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50242821
2YDK-results_50242821.mol2
5.9943
7
BDBM50242824
2YDK-results_50242824.mol2
6.1453
9
BDBM50243047
2YDK-results_50243047.mol2
6.6230
5
BDBM50243048
2YDK-results_50243048.mol2
6.1363
10
BDBM50243050
2YDK-results_50243050.mol2
6.1114
19
BDBM50243098
2YDK-results_50243098.mol2
6.1467
13
BDBM50243099
2YDK-results_50243099.mol2
6.7513
41
BDBM50243201
2YDK-results_50243201.mol2
5.7051
5
BDBM50243259
2YDK-results_50243259.mol2
5.9771
170
BDBM50243260
2YDK-results_50243260.mol2
6.1117
160
BDBM50243624
2YDK-results_50243624.mol2
5.8535
3
BDBM50243664
2YDK-results_50243664.mol2
6.1378
130
BDBM50243665
2YDK-results_50243665.mol2
6.0880
980
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YDK from the 2YDK 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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