Computationally docked structures of congeneric ligands similar to BDBM91964. This Compound is an exact match to PDB HET ID H9K in crystal structure 4FTK, and this crystal structure was used to guide the docking calculations.
Protein 4FTK
Reference H9K, BDBM91964
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91827 4FTK-results_91827.mol2 10.402244
BDBM91832 4FTK-results_91832.mol2 6.71741250
BDBM91963 4FTK-results_91963.mol2 6.577710000
BDBM91964 4FTK-results_91964.mol2 9.528964;6
BDBM50212489 4FTK-results_50212489.mol2 11.305288
BDBM50212494 4FTK-results_50212494.mol2 8.89831373
BDBM50212495 4FTK-results_50212495.mol2 9.118088
BDBM50212517 4FTK-results_50212517.mol2 9.5852671
BDBM50214559 4FTK-results_50214559.mol2 9.64565
BDBM50214577 4FTK-results_50214577.mol2 10.183322
BDBM50214599 4FTK-results_50214599.mol2 9.51021
BDBM50221590 4FTK-results_50221590.mol2 7.5979355
BDBM50221615 4FTK-results_50221615.mol2 7.2419>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H9K from the 4FTK 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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