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Computationally docked structures of congeneric ligands similar to BDBM11313. This Compound is an exact match to PDB HET ID HNA in crystal structure 1M2P, and this crystal structure was used to guide the docking calculations.
Protein 1M2P
Reference HNA, BDBM11313
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11313 1M2P-results_11313.mol2 3.8902 780
BDBM11315 1M2P-results_11315.mol2 4.5220 350
BDBM11316 1M2P-results_11316.mol2 4.9023 >40000
BDBM11318 1M2P-results_11318.mol2 5.5542 1850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HNA from the 1M2P 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.