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Computationally docked structures of congeneric ligands similar to BDBM13987. This Compound is an exact match to PDB HET ID 429 in crystal structure 1QXK, and this crystal structure was used to guide the docking calculations.
Protein 1QXK
Reference 429, BDBM13987
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13981 1QXK-results_13981.mol2 11.4813 >200000
BDBM13985 1QXK-results_13985.mol2 14.7692 >200000
BDBM13987 1QXK-results_13987.mol2 14.3602 9000;7943
BDBM13988 1QXK-results_13988.mol2 15.3950 2200
BDBM50132459 1QXK-results_50132459.mol2 16.1802 48600
BDBM50132461 1QXK-results_50132461.mol2 17.7688 3200
BDBM50132464 1QXK-results_50132464.mol2 16.5041 13800
BDBM50132465 1QXK-results_50132465.mol2 15.9680 160
BDBM50132469 1QXK-results_50132469.mol2 15.3736 9400
BDBM50308851 1QXK-results_50308851.mol2 14.7142 9000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 429 from the 1QXK 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.