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Computationally docked structures of congeneric ligands similar to BDBM8049. This Compound is an exact match to PDB HET ID CK4 in crystal structure 1PXL, and this crystal structure was used to guide the docking calculations.
Protein 1PXL
Reference CK4, BDBM8049
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8043 1PXL-results_8043.mol2 5.9046 151
BDBM8046 1PXL-results_8046.mol2 6.0603 121
BDBM8049 1PXL-results_8049.mol2 6.3708 290
BDBM8066 1PXL-results_8066.mol2 7.3096 220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK4 from the 1PXL 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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