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Computationally docked structures of congeneric ligands similar to BDBM30185. This Compound is an exact match to PDB HET ID P4O in crystal structure 3FHR, and this crystal structure was used to guide the docking calculations.
Protein 3FHR
Reference P4O, BDBM30185
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM27344 3FHR-results_27344.mol2 6.6373 57700
BDBM30178 3FHR-results_30178.mol2 9.0508 660
BDBM30185 3FHR-results_30185.mol2 9.1756 210
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P4O from the 3FHR 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.