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Computationally docked structures of congeneric ligands similar to BDBM84662. This Compound is an exact match to PDB HET ID FBS in crystal structure 1IF4, and this crystal structure was used to guide the docking calculations.
Protein 1IF4
Reference FBS, BDBM84662
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10862 1IF4-results_10862.mol2 3.9547 60;60000;16664796;166724723000
BDBM11372 1IF4-results_11372.mol2 4.1839 26
BDBM11373 1IF4-results_11373.mol2 4.2900 19
BDBM11387 1IF4-results_11387.mol2 3.9894 0.80
BDBM12414 1IF4-results_12414.mol2 3.8942 305660;1149700;1135300;1790
BDBM50025093 1IF4-results_50025093.mol2 4.1329 18
BDBM50155502 1IF4-results_50155502.mol2 4.6715 3600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FBS from the 1IF4 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.