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Computationally docked structures of congeneric ligands similar to BDBM50195334. This Compound is an exact match to PDB HET ID 1BM in crystal structure 2HK5, and this crystal structure was used to guide the docking calculations.
Protein 2HK5
Reference 1BM, BDBM50195334
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50311930 2HK5-results_50311930.mol2 0.9143 378
BDBM50311939 2HK5-results_50311939.mol2 3.9276 69
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1BM from the 2HK5 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.