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Computationally docked structures of congeneric ligands similar to BDBM50148298. This Compound is an exact match to PDB HET ID CT1 in crystal structure 2AUX, and this crystal structure was used to guide the docking calculations.
Protein 2AUX
Reference CT1, BDBM50148298
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50148292 2AUX-results_50148292.mol2 3.7114 0.35
BDBM50148296 2AUX-results_50148296.mol2 1.9235 2
BDBM50148298 2AUX-results_50148298.mol2 3.2746 0.50
BDBM50148310 2AUX-results_50148310.mol2 2.7401 0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT1 from the 2AUX 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.