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Computationally docked structures of congeneric ligands similar to BDBM50186267. This Compound is an exact match to PDB HET ID UMP in crystal structure 1HVY, and this crystal structure was used to guide the docking calculations.
Protein 1HVY
Reference UMP, BDBM50186267
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50023637 1HVY-results_50023637.mol2 11.3279 15400
BDBM50023642 1HVY-results_50023642.mol2 7.5416 114200
BDBM50023644 1HVY-results_50023644.mol2 9.4804 134100
BDBM50023645 1HVY-results_50023645.mol2 8.3667 5600
BDBM50023647 1HVY-results_50023647.mol2 10.8989 6800
BDBM50028108 1HVY-results_50028108.mol2 10.2650 3000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UMP from the 1HVY 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.