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Computationally docked structures of congeneric ligands similar to BDBM10884. This Compound is an exact match to PDB HET ID ETS in crystal structure 3FW3, and this crystal structure was used to guide the docking calculations.
Protein 3FW3
Reference ETS, BDBM10884
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10884 3FW3-results_10884.mol2 5.0224 32;43
BDBM10885 3FW3-results_10885.mol2 6.5949 395045
BDBM13054 3FW3-results_13054.mol2 4.5714 8500
BDBM50303030 3FW3-results_50303030.mol2 7.2687 4360
BDBM50303031 3FW3-results_50303031.mol2 7.6906 46
BDBM50303032 3FW3-results_50303032.mol2 7.0266 181
BDBM50303033 3FW3-results_50303033.mol2 7.6216 339
BDBM50303034 3FW3-results_50303034.mol2 7.9538 3905
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ETS from the 3FW3 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.