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 9.394544
BDBM91963 4FTL-results_91963.mol2 6.549610000
BDBM91964 4FTL-results_91964.mol2 8.316864;6
BDBM50204714 4FTL-results_50204714.mol2 9.86337
BDBM50212485 4FTL-results_50212485.mol2 7.80752
BDBM50212486 4FTL-results_50212486.mol2 10.200012
BDBM50212489 4FTL-results_50212489.mol2 10.410588
BDBM50212492 4FTL-results_50212492.mol2 10.31685
BDBM50212494 4FTL-results_50212494.mol2 7.95961373
BDBM50212495 4FTL-results_50212495.mol2 7.888988
BDBM50212513 4FTL-results_50212513.mol2 8.6356209
BDBM50212517 4FTL-results_50212517.mol2 8.8351671
BDBM50212518 4FTL-results_50212518.mol2 9.080734
*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.
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