Computationally docked structures of congeneric ligands similar to BDBM10867. This Compound is an exact match to PDB HET ID I7B in crystal structure 2POV, and this crystal structure was used to guide the docking calculations.
Protein 2POV
Reference I7B, BDBM10867
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10867 2POV-results_10867.mol2 6.2245 75;75000;1330000090
BDBM13076 2POV-results_13076.mol2 3.9596 2600;7190
BDBM50079043 2POV-results_50079043.mol2 4.7240 63;28;35700000
BDBM50174036 2POV-results_50174036.mol2 6.1955 100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of I7B from the 2POV 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.
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