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Computationally docked structures of congeneric ligands similar to BDBM50281998. This Compound is an exact match to PDB HET ID SKM in crystal structure 2AA9, and this crystal structure was used to guide the docking calculations.
Protein 2AA9
Reference SKM, BDBM50281998
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50280242 2AA9-results_50280242.mol2 11.8661 7000;8000
BDBM50281342 2AA9-results_50281342.mol2 16.6783 >90000000
BDBM50281343 2AA9-results_50281343.mol2 16.9281 1500
BDBM50281345 2AA9-results_50281345.mol2 16.1827 >90000000
BDBM50281346 2AA9-results_50281346.mol2 15.0746 >10000000
BDBM50281987 2AA9-results_50281987.mol2 11.2838 15000000
BDBM50281988 2AA9-results_50281988.mol2 11.8077 7000
BDBM50281989 2AA9-results_50281989.mol2 12.3507 >90000000
BDBM50281991 2AA9-results_50281991.mol2 10.3830 >90000000
BDBM50281993 2AA9-results_50281993.mol2 16.9874 1500100000
BDBM50281994 2AA9-results_50281994.mol2 16.6869 >90000000
BDBM50281995 2AA9-results_50281995.mol2 8.3186 7500000
BDBM50281998 2AA9-results_50281998.mol2 11.0175 >90000000
BDBM50283578 2AA9-results_50283578.mol2 16.1629 1500100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKM from the 2AA9 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.