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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
DisplayCompoundStructure FileSurflex 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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