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Computationally docked structures of congeneric ligands similar to BDBM50118239. This Compound is an exact match to PDB HET ID UDP in crystal structure 3DJQ, and this crystal structure was used to guide the docking calculations.
Protein 3DJQ
Reference UDP, BDBM50118239
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 3DJQ-results_50118239.mol2 3.7456 1046400
BDBM50292723 3DJQ-results_50292723.mol2 5.6399 40800
BDBM50310540 3DJQ-results_50310540.mol2 1.5529 1557900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UDP from the 3DJQ 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.