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Computationally docked structures of congeneric ligands similar to BDBM14774. This Compound is an exact match to PDB HET ID ROF in crystal structure 1XMU, and this crystal structure was used to guide the docking calculations.
Protein 1XMU
Reference ROF, BDBM14774
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14774 1XMU-results_14774.mol2 6.9481 0.84
BDBM14775 1XMU-results_14775.mol2 5.4062 0.04
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ROF from the 1XMU 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.