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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 7.1910 45
BDBM91836 4FTA-results_91836.mol2 3.2007 10000
BDBM91854 4FTA-results_91854.mol2 3.5826 535
BDBM91894 4FTA-results_91894.mol2 2.7207 10000
BDBM91927 4FTA-results_91927.mol2 6.9186 10000
BDBM91941 4FTA-results_91941.mol2 7.6852 2021
BDBM91942 4FTA-results_91942.mol2 3.6700 168
BDBM91956 4FTA-results_91956.mol2 3.3172 32
BDBM91957 4FTA-results_91957.mol2 3.5261 12640
BDBM91958 4FTA-results_91958.mol2 1.6148 10000
BDBM50224621 4FTA-results_50224621.mol2 2.8256 22
BDBM50414201 4FTA-results_50414201.mol2 2.3566 3162
BDBM50414229 4FTA-results_50414229.mol2 2.0594 4
*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.