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Computationally docked structures of congeneric ligands similar to BDBM50148292. This Compound is an exact match to PDB HET ID CT2 in crystal structure 2AUZ, and this crystal structure was used to guide the docking calculations.
Protein 2AUZ
Reference CT2, BDBM50148292
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50148292 2AUZ-results_50148292.mol2 2.5974 0.35
BDBM50148296 2AUZ-results_50148296.mol2 1.5053 2
BDBM50148298 2AUZ-results_50148298.mol2 3.1065 0.50
BDBM50148310 2AUZ-results_50148310.mol2 2.2801 0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT2 from the 2AUZ 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.