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Computationally docked structures of congeneric ligands similar to BDBM10847. This Compound is an exact match to PDB HET ID TEP in crystal structure 2A3A, and this crystal structure was used to guide the docking calculations.
Protein 2A3A
Reference TEP, BDBM10847
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10847 2A3A-results_10847.mol2 1.3142 1500000
BDBM10849 2A3A-results_10849.mol2 2.5702 469000
BDBM10850 2A3A-results_10850.mol2 4.1108 43000
BDBM50388141 2A3A-results_50388141.mol2 7.6342 4800
BDBM50388142 2A3A-results_50388142.mol2 6.0259 9000
BDBM50388143 2A3A-results_50388143.mol2 5.5777 5700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TEP from the 2A3A 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.