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Computationally docked structures of congeneric ligands similar to BDBM8066. This Compound is an exact match to PDB HET ID CK8 in crystal structure 1PXP, and this crystal structure was used to guide the docking calculations.
Protein 1PXP
Reference CK8, BDBM8066
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8043 1PXP-results_8043.mol2 1.6318 151
BDBM8046 1PXP-results_8046.mol2 1.4596 121
BDBM8066 1PXP-results_8066.mol2 3.5533 220
BDBM8068 1PXP-results_8068.mol2 3.4909 45
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK8 from the 1PXP 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.