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Computationally docked structures of congeneric ligands similar to BDBM24637. This Compound is an exact match to PDB HET ID L0D in crystal structure 2W1D, and this crystal structure was used to guide the docking calculations.
Protein 2W1D
Reference L0D, BDBM24637
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24637 2W1D-results_24637.mol2 5.8496 910
BDBM27077 2W1D-results_27077.mol2 7.0114 70
BDBM27078 2W1D-results_27078.mol2 7.4382 6
BDBM50215750 2W1D-results_50215750.mol2 7.3699 510
BDBM50215756 2W1D-results_50215756.mol2 7.7337 550
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of L0D from the 2W1D 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.