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Computationally docked structures of congeneric ligands similar to BDBM15343. This Compound is an exact match to PDB HET ID ILB in crystal structure 2FPT, and this crystal structure was used to guide the docking calculations.
Protein 2FPT
Reference ILB, BDBM15343
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16111 2FPT-results_16111.mol2 10.7396 134
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ILB from the 2FPT 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.