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Computationally docked structures of congeneric ligands similar to BDBM11931. This Compound is an exact match to PDB HET ID TPD in crystal structure 1BNW, and this crystal structure was used to guide the docking calculations.
Protein 1BNW
Reference TPD, BDBM11931
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11929 1BNW-results_11929.mol2 5.8256 0.46
BDBM11930 1BNW-results_11930.mol2 6.0777 0.49
BDBM11931 1BNW-results_11931.mol2 6.4021 0.83
BDBM11932 1BNW-results_11932.mol2 4.5028 0.20
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TPD from the 1BNW 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.