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Computationally docked structures of congeneric ligands similar to BDBM6645. This Compound is an exact match to PDB HET ID PT1 in crystal structure 1BR6, and this crystal structure was used to guide the docking calculations.
Protein 1BR6
Reference PT1, BDBM6645
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM6645 1BR6-results_6645.mol2 10.4142 600000
BDBM50108006 1BR6-results_50108006.mol2 6.7304 700000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PT1 from the 1BR6 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.