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Computationally docked structures of congeneric ligands similar to BDBM24631. This Compound is an exact match to PDB HET ID LZ4 in crystal structure 2VTJ, and this crystal structure was used to guide the docking calculations.
Protein 2VTJ
Reference LZ4, BDBM24631
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24630 2VTJ-results_24630.mol2 4.0275 7000
BDBM24631 2VTJ-results_24631.mol2 6.5733 1900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ4 from the 2VTJ 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.