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Computationally docked structures of congeneric ligands similar to BDBM91959. This Compound is an exact match to PDB HET ID H6K in crystal structure 4FTC, and this crystal structure was used to guide the docking calculations.
Protein 4FTC
Reference H6K, BDBM91959
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91836 4FTC-results_91836.mol2 3.4022 10000
BDBM91854 4FTC-results_91854.mol2 1.8444 535
BDBM91891 4FTC-results_91891.mol2 5.6854 1070
BDBM91894 4FTC-results_91894.mol2 6.1628 10000
BDBM91908 4FTC-results_91908.mol2 2.1070 311
BDBM91928 4FTC-results_91928.mol2 2.1902 11
BDBM91941 4FTC-results_91941.mol2 2.7795 2021
BDBM91956 4FTC-results_91956.mol2 6.6326 32
BDBM91958 4FTC-results_91958.mol2 2.8336 10000
BDBM91959 4FTC-results_91959.mol2 3.4884 23
BDBM91960 4FTC-results_91960.mol2 2.3339 10000
BDBM91962 4FTC-results_91962.mol2 5.3800 10000
BDBM50414082 4FTC-results_50414082.mol2 4.6899 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H6K from the 4FTC 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.