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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 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 11.8713 14
BDBM50023647 1I00-results_50023647.mol2 10.9621 6800
BDBM50028108 1I00-results_50028108.mol2 9.9063 3000
BDBM50411966 1I00-results_50411966.mol2 11.6276 432800
BDBM50411967 1I00-results_50411967.mol2 11.6397 10300
*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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