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Computationally docked structures of congeneric ligands similar to BDBM8050. This Compound is an exact match to PDB HET ID CK5 in crystal structure 1PXM, and this crystal structure was used to guide the docking calculations.
Protein 1PXM
Reference CK5, BDBM8050
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8043 1PXM-results_8043.mol2 4.3040 151
BDBM8046 1PXM-results_8046.mol2 4.2684 121
BDBM8066 1PXM-results_8066.mol2 5.3170 220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK5 from the 1PXM 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.