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Computationally docked structures of congeneric ligands similar to BDBM50166435. This Compound is an exact match to PDB HET ID T1D in crystal structure 2BGD, and this crystal structure was used to guide the docking calculations.
Protein 2BGD
Reference T1D, BDBM50166435
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50166432 2BGD-results_50166432.mol2 9.9416 132000
BDBM50166435 2BGD-results_50166435.mol2 11.2833 2470;2500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of T1D from the 2BGD 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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