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Computationally docked structures of congeneric ligands similar to BDBM14775. This Compound is an exact match to PDB HET ID PIL in crystal structure 1XM4, and this crystal structure was used to guide the docking calculations.
Protein 1XM4
Reference PIL, BDBM14775
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14774 1XM4-results_14774.mol2 7.0827 0.84
BDBM14775 1XM4-results_14775.mol2 6.6785 0.04
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PIL from the 1XM4 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.