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Computationally docked structures of congeneric ligands similar to BDBM14692. This Compound is an exact match to PDB HET ID 903 in crystal structure 1O46, and this crystal structure was used to guide the docking calculations.
Protein 1O46
Reference 903, BDBM14692
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14691 1O46-results_14691.mol2 9.6448 0.25
BDBM14692 1O46-results_14692.mol2 13.9554 10
BDBM14694 1O46-results_14694.mol2 12.6419 450
BDBM14696 1O46-results_14696.mol2 4.8123 120
BDBM14698 1O46-results_14698.mol2 12.5999 2200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 903 from the 1O46 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.