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Computationally docked structures of congeneric ligands similar to BDBM14677. This Compound is an exact match to PDB HET ID 256 in crystal structure 1O4Q, and this crystal structure was used to guide the docking calculations.
Protein 1O4Q
Reference 256, BDBM14677
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14677 1O4Q-results_14677.mol2 4.3632 3200000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 256 from the 1O4Q 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.