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Congeneric ligands similar to T3S
Computationally docked structures of congeneric ligands similar to
BDBM50292717
. This Compound is an exact match to PDB HET ID
T3S
in crystal structure
3D8Y
, and this crystal structure was used to guide the docking calculations.
Protein
3D8Y
Reference
T3S
,
BDBM50292717
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50292714
3D8Y-results_50292714.mol2
1.4457
103000
BDBM50292715
3D8Y-results_50292715.mol2
5.7506
77000
BDBM50292716
3D8Y-results_50292716.mol2
4.6337
423000
BDBM50292717
3D8Y-results_50292717.mol2
4.7003
396000
BDBM50292718
3D8Y-results_50292718.mol2
4.6566
203000
BDBM50292719
3D8Y-results_50292719.mol2
4.7076
172000
BDBM50292720
3D8Y-results_50292720.mol2
4.5645
179000
BDBM50292722
3D8Y-results_50292722.mol2
5.7878
82000;78500
BDBM50292723
3D8Y-results_50292723.mol2
5.5771
7100;11600
BDBM50292724
3D8Y-results_50292724.mol2
5.9784
6000
BDBM50331790
3D8Y-results_50331790.mol2
4.0622
37000
BDBM50331792
3D8Y-results_50331792.mol2
4.2338
193000
BDBM50342006
3D8Y-results_50342006.mol2
5.6654
61000;75000
BDBM50342007
3D8Y-results_50342007.mol2
6.1112
121000;162000
BDBM50342008
3D8Y-results_50342008.mol2
6.3205
183000;229000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of T3S from the 3D8Y 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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