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Computationally docked structures of congeneric ligands similar to BDBM31093. This Compound is an exact match to PDB HET ID ZZL in crystal structure 2X81, and this crystal structure was used to guide the docking calculations.
Protein 2X81
Reference ZZL, BDBM31093
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31093 2X81-results_31093.mol2 8.3915 26500;7
BDBM50277545 2X81-results_50277545.mol2 9.1908 4;0.69;0.60;1;7;100;0.04
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZZL from the 2X81 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.