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Computationally docked structures of congeneric ligands similar to BDBM25826. This Compound is an exact match to PDB HET ID 53R in crystal structure 3F0B, and this crystal structure was used to guide the docking calculations.
Protein 3F0B
Reference 53R, BDBM25826
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM25826 3F0B-results_25826.mol2 5.7184 61
BDBM50298821 3F0B-results_50298821.mol2 6.4915 61
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 53R from the 3F0B 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.