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Computationally docked structures of congeneric ligands similar to BDBM19746. This Compound is an exact match to PDB HET ID IHE in crystal structure 1U9V, and this crystal structure was used to guide the docking calculations.
Protein 1U9V
Reference IHE, BDBM19746
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19746 1U9V-results_19746.mol2 2.1284 6
BDBM50156085 1U9V-results_50156085.mol2 1.4964 10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IHE from the 1U9V 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.