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Computationally docked structures of congeneric ligands similar to BDBM11318. This Compound is an exact match to PDB HET ID EMO in crystal structure 3PZH, and this crystal structure was used to guide the docking calculations.
Protein 3PZH
Reference EMO, BDBM11318
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11313 3PZH-results_11313.mol2 4.1843 780
BDBM11315 3PZH-results_11315.mol2 5.1693 350
BDBM11316 3PZH-results_11316.mol2 4.3351 >40000
BDBM11318 3PZH-results_11318.mol2 5.5056 1850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EMO from the 3PZH 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.