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Congeneric ligands similar to T3
Computationally docked structures of congeneric ligands similar to
BDBM50008515
. This Compound is an exact match to PDB HET ID
T3
in crystal structure
1XZX
, and this crystal structure was used to guide the docking calculations.
Protein
1XZX
Reference
T3
,
BDBM50008515
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM18862
1XZX-results_18862.mol2
7.6827
0.05;0.04
BDBM18863
1XZX-results_18863.mol2
9.7234
0.11
BDBM18864
1XZX-results_18864.mol2
8.5941
0.02
BDBM50178971
1XZX-results_50178971.mol2
8.1144
0.26
BDBM50275225
1XZX-results_50275225.mol2
6.5949
271
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of T3 from the 1XZX 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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