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Computationally docked structures of congeneric ligands similar to BDBM14676. This Compound is an exact match to PDB HET ID 791 in crystal structure 1O4P, and this crystal structure was used to guide the docking calculations.
Protein 1O4P
Reference 791, BDBM14676
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14676 1O4P-results_14676.mol2 10.3602 2500000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 791 from the 1O4P 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.