Computationally docked structures of congeneric ligands similar to BDBM50186267. This Compound is an exact match to PDB HET ID UMP in crystal structure 1I00, and this crystal structure was used to guide the docking calculations.
Protein 1I00
Reference UMP, BDBM50186267
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50022238 1I00-results_50022238.mol2 11.871314
BDBM50023647 1I00-results_50023647.mol2 10.96216800
BDBM50028108 1I00-results_50028108.mol2 9.90633000
BDBM50411966 1I00-results_50411966.mol2 11.6276432800
BDBM50411967 1I00-results_50411967.mol2 11.639710300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UMP from the 1I00 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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