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Computationally docked structures of congeneric ligands similar to BDBM91827. This Compound is an exact match to PDB HET ID H0K in crystal structure 4FTL, and this crystal structure was used to guide the docking calculations.
Protein 4FTL
Reference H0K, BDBM91827
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91827 4FTL-results_91827.mol2 9.3945 44
BDBM91963 4FTL-results_91963.mol2 6.5496 10000
BDBM91964 4FTL-results_91964.mol2 8.3168 64;6
BDBM50204714 4FTL-results_50204714.mol2 9.8633 7
BDBM50212485 4FTL-results_50212485.mol2 7.8075 2
BDBM50212486 4FTL-results_50212486.mol2 10.2000 12
BDBM50212489 4FTL-results_50212489.mol2 10.4105 88
BDBM50212492 4FTL-results_50212492.mol2 10.3168 5
BDBM50212494 4FTL-results_50212494.mol2 7.9596 1373
BDBM50212495 4FTL-results_50212495.mol2 7.8889 88
BDBM50212513 4FTL-results_50212513.mol2 8.6356 209
BDBM50212517 4FTL-results_50212517.mol2 8.8351 671
BDBM50212518 4FTL-results_50212518.mol2 9.0807 34
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of H0K from the 4FTL 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.