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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 1CIL, and this crystal structure was used to guide the docking calculations.
Protein 1CIL
Reference ETS, BDBM10884
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10884 1CIL-results_10884.mol2 6.8005 25;9;9000;0.37;0.280.04
BDBM13054 1CIL-results_13054.mol2 4.9496 9
BDBM50094370 1CIL-results_50094370.mol2 6.8528 9
BDBM50160672 1CIL-results_50160672.mol2 7.6786 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ETS from the 1CIL 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.
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