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Computationally docked structures of congeneric ligands similar to BDBM50066650. This Compound is an exact match to PDB HET ID SDK in crystal structure 1AU0, and this crystal structure was used to guide the docking calculations.
Protein 1AU0
Reference SDK, BDBM50066650
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19800 1AU0-results_19800.mol2 3.9606 >10000
BDBM19801 1AU0-results_19801.mol2 3.9521 >10000
BDBM19811 1AU0-results_19811.mol2 9.3097 2
BDBM50066650 1AU0-results_50066650.mol2 8.2784 22
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SDK from the 1AU0 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.