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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 10.4022 44
BDBM91832 4FTK-results_91832.mol2 6.7174 1250
BDBM91963 4FTK-results_91963.mol2 6.5777 10000
BDBM91964 4FTK-results_91964.mol2 9.5289 64;6
BDBM50212489 4FTK-results_50212489.mol2 11.3052 88
BDBM50212494 4FTK-results_50212494.mol2 8.8983 1373
BDBM50212495 4FTK-results_50212495.mol2 9.1180 88
BDBM50212517 4FTK-results_50212517.mol2 9.5852 671
BDBM50214559 4FTK-results_50214559.mol2 9.6456 5
BDBM50214577 4FTK-results_50214577.mol2 10.1833 22
BDBM50214599 4FTK-results_50214599.mol2 9.5102 1
BDBM50221590 4FTK-results_50221590.mol2 7.5979 355
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.