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Computationally docked structures of congeneric ligands similar to BDBM10866. This Compound is an exact match to PDB HET ID I7C in crystal structure 2POW, and this crystal structure was used to guide the docking calculations.
Protein 2POW
Reference I7C, BDBM10866
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10866 2POW-results_10866.mol2 4.8668 63;63000340
BDBM25897 2POW-results_25897.mol2 5.5542 435
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of I7C from the 2POW 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.