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Computationally docked structures of congeneric ligands similar to BDBM14142. This Compound is an exact match to PDB HET ID 696 in crystal structure 1O5A, and this crystal structure was used to guide the docking calculations.
Protein 1O5A
Reference 696, BDBM14142
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14142 1O5A-results_14142.mol2 7.8885 380
BDBM14150 1O5A-results_14150.mol2 7.9058 1600
BDBM14152 1O5A-results_14152.mol2 8.1794 2400
BDBM14333 1O5A-results_14333.mol2 7.4044 39000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 696 from the 1O5A 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.