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Congeneric ligands similar to MOY
Computationally docked structures of congeneric ligands similar to
BDBM50260279
. This Compound is an exact match to PDB HET ID
MOY
in crystal structure
2IEH
, and this crystal structure was used to guide the docking calculations.
Protein
2IEH
Reference
MOY
,
BDBM50260279
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50216502
2IEH-results_50216502.mol2
6.2818
6100;12300;5470;7452;14000;30000;20000
BDBM50216503
2IEH-results_50216503.mol2
4.3596
2000
BDBM50216505
2IEH-results_50216505.mol2
9.2880
24000;10000
BDBM50216506
2IEH-results_50216506.mol2
8.4922
69100;39000
BDBM50216507
2IEH-results_50216507.mol2
5.4963
3000;1500
BDBM50216508
2IEH-results_50216508.mol2
9.1151
62500;23000
BDBM50216509
2IEH-results_50216509.mol2
5.8923
23000;82300
BDBM50216511
2IEH-results_50216511.mol2
8.9559
9500;21000
BDBM50216512
2IEH-results_50216512.mol2
9.3830
22000;3900;18300
BDBM50216513
2IEH-results_50216513.mol2
3.9932
32000;72200
BDBM50216514
2IEH-results_50216514.mol2
3.6797
200
BDBM50260279
2IEH-results_50260279.mol2
7.7795
110;150
BDBM50323769
2IEH-results_50323769.mol2
3.5989
200
BDBM50323770
2IEH-results_50323770.mol2
6.2156
30000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MOY from the 2IEH 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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