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Computationally docked structures of congeneric ligands similar to BDBM24632. This Compound is an exact match to PDB HET ID LZB in crystal structure 2VTR, and this crystal structure was used to guide the docking calculations.
Protein 2VTR
Reference LZB, BDBM24632
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11430 2VTR-results_11430.mol2 7.1349 7
BDBM11442 2VTR-results_11442.mol2 4.2846 2000
BDBM11443 2VTR-results_11443.mol2 4.8295 230
BDBM24632 2VTR-results_24632.mol2 5.4839 1500
BDBM24633 2VTR-results_24633.mol2 7.9058 30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZB from the 2VTR 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.