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 5.154677300;71000;71400;77000
BDBM18489 3FL9-results_18489.mol2 4.48882300
BDBM18491 3FL9-results_18491.mol2 4.76484800
BDBM18493 3FL9-results_18493.mol2 4.007921200
BDBM18495 3FL9-results_18495.mol2 3.3759109200
BDBM18496 3FL9-results_18496.mol2 3.790629100
BDBM26517 3FL9-results_26517.mol2 2.84481700
BDBM26521 3FL9-results_26521.mol2 3.8060942
BDBM50298803 3FL9-results_50298803.mol2 2.422510000
BDBM50329608 3FL9-results_50329608.mol2 2.627012700
*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.
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