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Computationally docked structures of congeneric ligands similar to BDBM50106240. This Compound is an exact match to PDB HET ID 132 in crystal structure 1O5E, and this crystal structure was used to guide the docking calculations.
Protein 1O5E
Reference 132, BDBM50106240
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14142 1O5E-results_14142.mol2 8.3014 85
BDBM14152 1O5E-results_14152.mol2 8.2390 1800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 132 from the 1O5E 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.