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Computationally docked structures of congeneric ligands similar to BDBM2579. This Compound is an exact match to PDB HET ID STU in crystal structure 4ERW, and this crystal structure was used to guide the docking calculations.
Protein 4ERW
Reference STU, BDBM2579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM2579 4ERW-results_2579.mol2 8.0878 2;6
BDBM17054 4ERW-results_17054.mol2 9.3945 30
BDBM17140 4ERW-results_17140.mol2 7.2997 6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STU from the 4ERW 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.