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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 2AAY, and this crystal structure was used to guide the docking calculations.
Protein 2AAY
Reference SKM, BDBM50281998
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50280242 2AAY-results_50280242.mol2 10.6904 7000;8000
BDBM50281342 2AAY-results_50281342.mol2 16.4545 >90000000
BDBM50281343 2AAY-results_50281343.mol2 14.3331 1500
BDBM50281345 2AAY-results_50281345.mol2 15.9572 >90000000
BDBM50281346 2AAY-results_50281346.mol2 15.4043 >10000000
BDBM50281987 2AAY-results_50281987.mol2 4.8417 15000000
BDBM50281988 2AAY-results_50281988.mol2 10.4872 7000
BDBM50281989 2AAY-results_50281989.mol2 11.3203 >90000000
BDBM50281991 2AAY-results_50281991.mol2 4.0903 >90000000
BDBM50281993 2AAY-results_50281993.mol2 14.4030 1500100000
BDBM50281994 2AAY-results_50281994.mol2 16.3394 >90000000
BDBM50281995 2AAY-results_50281995.mol2 5.4242 7500000
BDBM50281998 2AAY-results_50281998.mol2 11.6693 >90000000
BDBM50283578 2AAY-results_50283578.mol2 13.2250 1500100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKM from the 2AAY 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.