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Computationally docked structures of congeneric ligands similar to BDBM15239. This Compound is an exact match to PDB HET ID SB4 in crystal structure 3ERK, and this crystal structure was used to guide the docking calculations.
Protein 3ERK
Reference SB4, BDBM15239
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15237 3ERK-results_15237.mol2 6.1376 >100000
BDBM15238 3ERK-results_15238.mol2 7.9878 >100000
BDBM15239 3ERK-results_15239.mol2 10.0412 18000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SB4 from the 3ERK 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.