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Computationally docked structures of congeneric ligands similar to BDBM50044311. This Compound is an exact match to PDB HET ID FMS in crystal structure 1BCD, and this crystal structure was used to guide the docking calculations.
Protein 1BCD
Reference FMS, BDBM50044311
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11366 1BCD-results_11366.mol2 4.5582 30
BDBM50044311 1BCD-results_50044311.mol2 4.1002 130;91
BDBM50044318 1BCD-results_50044318.mol2 1.8261 390000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FMS from the 1BCD 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.