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Computationally docked structures of congeneric ligands similar to BDBM14683. This Compound is an exact match to PDB HET ID I59 in crystal structure 1O4G, and this crystal structure was used to guide the docking calculations.
Protein 1O4G
Reference I59, BDBM14683
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14683 1O4G-results_14683.mol2 4.4134 >5000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of I59 from the 1O4G 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.
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