Computationally docked structures of congeneric ligands similar to BDBM8054. This Compound is an exact match to PDB HET ID CK6 in crystal structure 1PXN, and this crystal structure was used to guide the docking calculations.
Protein 1PXN
Reference CK6, BDBM8054
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8054 1PXN-results_8054.mol2 6.5254 70
BDBM8061 1PXN-results_8061.mol2 6.0101 10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK6 from the 1PXN 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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