Computationally docked structures of congeneric ligands similar to BDBM91957. This Compound is an exact match to PDB HET ID H5K in crystal structure 4FTA, and this crystal structure was used to guide the docking calculations.
Protein 4FTA
Reference H5K, BDBM91957
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14639 4FTA-results_14639.mol2 7.191045
BDBM91836 4FTA-results_91836.mol2 3.200710000
BDBM91854 4FTA-results_91854.mol2 3.5826535
BDBM91894 4FTA-results_91894.mol2 2.720710000
BDBM91927 4FTA-results_91927.mol2 6.918610000
BDBM91941 4FTA-results_91941.mol2 7.68522021
BDBM91942 4FTA-results_91942.mol2 3.6700168
BDBM91956 4FTA-results_91956.mol2 3.317232
BDBM91957 4FTA-results_91957.mol2 3.526112640
BDBM91958 4FTA-results_91958.mol2 1.614810000
BDBM50224621 4FTA-results_50224621.mol2 2.825622
BDBM50414201 4FTA-results_50414201.mol2 2.35663162
BDBM50414229 4FTA-results_50414229.mol2 2.05944
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H5K from the 4FTA 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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