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Computationally docked structures of congeneric ligands similar to BDBM36392. This Compound is an exact match to PDB HET ID VBZ in crystal structure 2VO5, and this crystal structure was used to guide the docking calculations.
Protein 2VO5
Reference VBZ, BDBM36392
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM36383 2VO5-results_36383.mol2 10.7502 500000
BDBM36388 2VO5-results_36388.mol2 5.2163 23000000
BDBM36392 2VO5-results_36392.mol2 11.9098 13000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VBZ from the 2VO5 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.