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Computationally docked structures of congeneric ligands similar to BDBM50143599. This Compound is an exact match to PDB HET ID BNE in crystal structure 1MZC, and this crystal structure was used to guide the docking calculations.
Protein 1MZC
Reference BNE, BDBM50143599
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14005 1MZC-results_14005.mol2 0.5944 170;2;>20000
BDBM14022 1MZC-results_14022.mol2 3.8950 1;>20000
BDBM14023 1MZC-results_14023.mol2 0.4572 <1;390
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BNE from the 1MZC 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.