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Computationally docked structures of congeneric ligands similar to BDBM91948. This Compound is an exact match to PDB HET ID 5HK in crystal structure 4FTR, and this crystal structure was used to guide the docking calculations.
Protein 4FTR
Reference 5HK, BDBM91948
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91826 4FTR-results_91826.mol2 5.5733 6
BDBM91845 4FTR-results_91845.mol2 7.7341 6
BDBM91846 4FTR-results_91846.mol2 8.2938 6364
BDBM91847 4FTR-results_91847.mol2 7.2246 65
BDBM91948 4FTR-results_91948.mol2 7.1539 66
BDBM91951 4FTR-results_91951.mol2 7.8405 146
BDBM91955 4FTR-results_91955.mol2 7.3030 27
BDBM91967 4FTR-results_91967.mol2 6.0280 1640
BDBM91968 4FTR-results_91968.mol2 7.6757 17
BDBM50218722 4FTR-results_50218722.mol2 7.2867 1010
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5HK from the 4FTR 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.