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Computationally docked structures of congeneric ligands similar to BDBM10017. This Compound is an exact match to PDB HET ID 4TZ in crystal structure 1XPZ, and this crystal structure was used to guide the docking calculations.
Protein 1XPZ
Reference 4TZ, BDBM10017
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10016 1XPZ-results_10016.mol2 2.4670 >1000
BDBM10017 1XPZ-results_10017.mol2 4.9546 27
BDBM10020 1XPZ-results_10020.mol2 3.7578 137
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4TZ from the 1XPZ 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.