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Computationally docked structures of congeneric ligands similar to BDBM18069. This Compound is an exact match to PDB HET ID TOP in crystal structure 3FL9, and this crystal structure was used to guide the docking calculations.
Protein 3FL9
Reference TOP, BDBM18069
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18069 3FL9-results_18069.mol2 5.1546 77300;71000;71400;77000
BDBM18489 3FL9-results_18489.mol2 4.4888 2300
BDBM18491 3FL9-results_18491.mol2 4.7648 4800
BDBM18493 3FL9-results_18493.mol2 4.0079 21200
BDBM18495 3FL9-results_18495.mol2 3.3759 109200
BDBM18496 3FL9-results_18496.mol2 3.7906 29100
BDBM26517 3FL9-results_26517.mol2 2.8448 1700
BDBM26521 3FL9-results_26521.mol2 3.8060 942
BDBM50298803 3FL9-results_50298803.mol2 2.4225 10000
BDBM50329608 3FL9-results_50329608.mol2 2.6270 12700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TOP from the 3FL9 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.