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Computationally docked structures of congeneric ligands similar to BDBM50137816. This Compound is an exact match to PDB HET ID TCO in crystal structure 1Q6K, and this crystal structure was used to guide the docking calculations.
Protein 1Q6K
Reference TCO, BDBM50137816
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50137816 1Q6K-results_50137816.mol2 4.6817 26
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TCO from the 1Q6K 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.