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Computationally docked structures of congeneric ligands similar to BDBM31794. This Compound is an exact match to PDB HET ID VGD in crystal structure 2WD7, and this crystal structure was used to guide the docking calculations.
Protein 2WD7
Reference VGD, BDBM31794
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7960 2WD7-results_7960.mol2 3.0372 288000
BDBM31794 2WD7-results_31794.mol2 2.7241 10600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VGD from the 2WD7 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.