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Computationally docked structures of congeneric ligands similar to BDBM14678. This Compound is an exact match to PDB HET ID 787 in crystal structure 1O4R, and this crystal structure was used to guide the docking calculations.
Protein 1O4R
Reference 787, BDBM14678
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14678 1O4R-results_14678.mol2 9.1641 3900000
BDBM14683 1O4R-results_14683.mol2 6.7796 >5000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 787 from the 1O4R 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.